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Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is a brominated phthalate derivative with the formula C24H34Br4O4 commonly used as a brominated flame retardant (BFR).
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is typically a viscous liquid or solid at room temperature, with low volatility, making it suitable for incorporation into plastics and other materials.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is primarily used as a flame-retardant plasticizer in polymer formulations, especially in polyvinyl chloride (PVC), where it provides both flexibility and fire resistance.
CAS Number: 26040-51-7
EC Number: 247-426-5
Molecular Formula: C24H34Br4O4
Molecular Weight: 706.14
Synonyms: 26040-51-7, Bis(2-ethylhexyl) tetrabromophthalate, TBPH, 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1,2-bis(2-ethylhexyl) ester, DTXSID7027887, 413M0N3V1G, di(2-ethylhexyl)tetrabromophthalate, Bis(2-ethyhexyl) tetrabromophthalate, bis(2-ethylhexyl) 2,3,4,5-tetrabromophthalate, DTXCID507887, Phthalic acid, tetrabromo-, di(2-ethylhexyl) ester, 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, bis(2-ethylhexyl) ester, RefChem:120092, 247-426-5, bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate, Pyronil 45, MFCD01941091, bis(2-ethylhexyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate, C24H34Br4O4, DP 45, Phthalic acid, tetrabromo-, bis(2-ethylhexyl) ester, Bis(2-ethyl-1-hexyl) Tetrabromophthalate, UNII-413M0N3V1G, HSDB 8216, bis(2-ethylhexyl)tetrabromophthalate, EINECS 247-426-5, Di(2-ethylhexyl) Tetrabromophthalate, Bis(2-ethylhexyl)3,4,5,6-tetrabromophthalate, EC 247-426-5, FRP 45, SCHEMBL2729914, CHEMBL3188536, SCHEMBL29587546, MSK1154, Tox21_302404, AKOS016009450, CS-W019373, DS-5244, s11887, NCGC00255235-01, SY108331, CAS-26040-51-7, DB-100907, NS00005572, bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate, F791592, Q19931407, Bis(2-ethylhexyl) 3 pound not4 pound not5 pound not6-tetrabromophthalate, Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate 100 microg/mL in Hexane, 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, bis(2-ethylhexyl) ester, 247-426-5, 26040-51-7, 3,4,5,6-Tetrabromo-1,2-benzenedicarboxylic acid bis(2-ethylhexyl) ester, 3,4,5,6-Tétrabromophtalate de bis(2-éthylhexyle), 413M0N3V1G, 4Y2&1OVR BE CE DE EE FVO1Y4&2, Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate, Bis(2-ethylhexyl)-3,4,5,6-tetrabromphthalat, TBPH, (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;N-α-Fmoc-L-lysine, 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1,2-bis(2-ethylhexyl) ester, 1,2-bis(2-ethylhexyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate, 1,2-BIS(2-ETHYLHEXYL) 3,4,5,6-TETRABROMOPHTHALATE, 1350626-27-5, 1793944-59-8, 95%, Bis(2-ethylhexyl) 3，4，5，6-tetrabromophthalate, bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate, Bis(2-ethylhexyl)3,4,5,6-tetrabromophthalate, bis(2-ethylhexyl)tetrabromophthalate, Di(2-ethylhexyl)tetrabromophthalate, DI-2-ETHYLHEXYL TETRABROMO PHTHALATE, Pyronil 45-d34, tetrabromophenyanhydridedioctyl ester, Uniplex FRP 45
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is a brominated organic compound primarily used as a flame retardant plasticizer in polymer systems.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate consists of a tetrabrominated phthalate core esterified with two 2-ethylhexyl groups, giving it both high bromine content and plasticizing functionality.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate typically appears as a viscous, colorless to pale yellow liquid with low volatility and high thermal stability.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is designed to impart flame retardancy by releasing bromine radicals during thermal decomposition, which inhibit combustion reactions.
At the same time, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate's ester structure provides flexibility and compatibility with various polymer matrices such as PVC, rubber, and other thermoplastics.
Due to its dual function as both a plasticizer and flame retardant, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is widely used in applications requiring enhanced fire resistance along with mechanical flexibility, including cables, coatings, and construction materials.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is a brominated phthalate derivative with the formula C24H34Br4O4 commonly used as a brominated flame retardant (BFR).
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is a brominated flame retardant commonly used in various polymer applications to enhance fire resistance.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is characterized by its high molecular weight and the presence of multiple bromine atoms, which contribute to its effectiveness as a flame retardant by promoting char formation and reducing flammability.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is typically a viscous liquid or solid at room temperature, with low volatility, making it suitable for incorporation into plastics and other materials.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is relatively stable under normal conditions but may undergo degradation when exposed to extreme heat or UV light.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate's environmental persistence raises concerns regarding bioaccumulation and potential toxicity to aquatic organisms.
Regulatory scrutiny has increased due to Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate's brominated nature, prompting investigations into safer alternatives.
Overall, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate serves a critical role in enhancing fire safety in consumer products, but its environmental impact necessitates careful management and assessment.
Uses of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is primarily used as a flame-retardant plasticizer in polymer formulations, especially in polyvinyl chloride (PVC), where it provides both flexibility and fire resistance.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is widely applied in wire and cable insulation, helping to reduce flammability while maintaining mechanical performance.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is used in construction materials such as flooring, wall coverings, and roofing membranes, where enhanced flame retardancy is required.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is also incorporated into coatings, sealants, and adhesives to improve fire resistance and durability.
Additionally, bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is utilized in rubber and elastomer systems, as well as in specialty plastics, where it contributes to both flexibility and reduced ignition risk.
As an additive, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate improves the flame retardancy of plastics, and acts as a flow promoter, which improves the molding properties of plastic formulations, and facilitates the processing of plastics without other adverse side effects.
As such, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is widely used as a fire retardant and plasticizer in a variety of thermoplastic and thermosetting plastics, such as HIPS, ABS, PU, epoxy, PVC, modified PPO, PC, Polybutylene terephthalate and unsaturated polyester for use in wire and cable insulation, film and sheeting, carpet backing, coated fabrics, wall coverings and adhesives.
As opposed to reactive components, which are bound to a polymer material by a chemical reaction when the material is being created, additives are blended with or coated on materials to make them flame resistant.
As a result, additives are not chemically bonded to the base material and leach out more easily.
In addition to its use as a flame retardant, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is reportedly also used as a broad-spectrum synthetic pyrethroid insecticide under the name Pyronil 45-d34.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is effective against a variety of insect pests, including mosquitoes, flies, fleas, and ticks.
However, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate's use as an insecticide is under-reported, and limited to a mention by the American Chemical Supplier BenchChem.
Industry Uses:
Flame retardants
Not Known or Reasonably Ascertainable
Flame retardant
Plasticizers
Consumer Uses:
Plasticizers
Flame retardant
Not Known or Reasonably Ascertainable
Benefits of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate provides excellent flame retardancy due to its high bromine content, effectively inhibiting combustion processes in polymer systems.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate offers dual functionality as both a flame retardant and plasticizer, reducing the need for additional additives in formulations.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate enhances flexibility and mechanical performance of polymers, especially in PVC and elastomer applications.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate exhibits good compatibility with a wide range of polymer matrices, ensuring uniform dispersion and stable formulations.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate demonstrates high thermal stability, allowing it to perform effectively during processing and under elevated temperatures.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate shows low volatility, reducing loss during processing and contributing to long-term performance.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate supports improved fire safety standards in construction, electrical, and industrial applications.
Structure of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Structure of the three stereoisomers of Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is the diester of tetrabromophthalic acid and (racemic) 2-ethylhexanol.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate has two stereocenters, located at the carbon atoms carrying the ethyl groups.
As a result, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate has three distinct stereoisomers, consisting of an (R,R) form, an (S,S) form (diastereomers), and a meso (R,S) form.
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is the brominated analogue of bis(2-ethylhexyl) phthalate (DEHP).
Much like Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate, DEHP has been widely used as a plasticizer, however unlike TBPH, it is currently a restricted substance due to its endocrine disrupting properties and reproductive toxicity.
Although the structural similarity to DEHP raises some concern for toxicity of Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate, bromination alters the physical and chemical properties of DEHP.
Additionally, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate shares many similar structural characteristics (e.g., aromatic rings, bromination) with a class of BFRs called polybrominated diphenyl ethers (PBDEs) which has faced a great deal of attention and numerous restrictions due to their persistence, bioaccumulation, and potential toxicity.
These structural similarities have brought up concerns that Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate may behave similarly to PBDEs in the environment.
Reactivity of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is reportedly stable under normal conditions of handling and use.
Thermal decomposition may produce hydrogen bromide and/or bromine and carbon oxides such as carbon monoxide and carbon dioxide.
Additionally, halogenated compounds with aromatic rings (such as TBHF) can degrade into dioxins and dioxin-like compounds, particularly when heated.
Their halogenated-counterparts, chlorinated dioxins, are among the highly toxic compounds listed by the Stockholm Convention on Persistent Organic Pollutants.
In laboratory conditions, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate has been shown to undergo photolytic degradation in solvents when exposed to UV radiation, likely via sequential reductive debromination.
Furthermore, the dominant products of this degradation are di- and tribrominated analogues of Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate (most of which were also missing both alkane branches).
Although no specific structures for these degradation products have been confirmed, this breakdown pattern remains of some concern.
As a general rule, PDBEs with higher numbers of bromine atoms, such as decaBDE, are less toxic than PBDEs with lower numbers of bromine atoms, such as pentaBDE.
However, as higher-order PBDEs degrade, bromine atoms are removed, resulting in more toxic PBDE congeners.
The lower brominated PBDE congeners formed as a result of debromination are generally more persistent, bioaccumulative, and toxic.
Reductive debromination could produce Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate’s debrominated analogue DEHP, a common plasticizer. However, this has not been confirmed.
Although this indicates that Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate can be photolytically degraded, the process is slower than for other PBDEs, such as decaBDE or nonaBDEs.
This suggests that Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate may be more persistent, at least photolytically, than higher brominated PBDEs congeners in the environment.
This is supported by Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate's very low vapour pressure, which suggests photolysis in the atmosphere is not considered to be a relevant degradation pathway.
Synthesis of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is synthesized by a process known as the Wittig reaction, involving the reaction of an aldehyde or ketone with an organophosphorus compound to form an alkene.
Specifically, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is produced by the reaction of tetrabromophthalic anhydride with racemic 2-ethylhexanol in the presence of titanium isopropoxide catalyst via a general synthesis method widely applied to the technical field of flame retardant synthesis.
Synthesis of bis(2-ethylhexyl)-tetrabromophthalate from tetrabromophthalic anhydride and 2-ethylhexanol.
In this general synthesis method, tetrabromophthalic anhydride and 2-ethylhexanol are used as raw materials in a molar mass ratio of 3-7:1.
Nitrogen is introduced as an inert protective gas, and the direct diesterification of tetrabromophthalic anhydride is achieved by using an organic base (preferably ammonia water, triethylamine, di-n-butylamine or ethylenediamine) as a neutralizing agent to remove the residual sulfuric acid in the system, with titanium tetrachloride as a catalyst.
The reaction proceeds at 200-230 °C under reflux to rapidly separate the water formed during the reaction.
The catalyst is removed by pickling, and the solvent distilled under reduced pressure to obtain a crude product.
Decolorization and impurity removal is achieved by adding hydrogen peroxide; a composite decolorizer consisting of activated carbon, diatomaceous earth and adsorption resin; and a diluent such as methanol, ethanol, n-propanol, isopropanol or n-butanol.
After removing the composite by filtration, the light-colored product Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate is obtained by distilling off the diluent.
History of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate was first introduced to the market as a brominated component of the commercial fire retardant mixtures Firemaster 550 (FM 550), BZ 54, and DP-45, all of which are manufactured by Chemtura Corp (West Lafayette, IN).
The mixture which would eventually become known as FM 550, was first reported to the USEPA in 1995 by Chemtura.
In 1997, Chemtura entered into a Consent Order with USEPA allowing the introduction into commerce.
At the time, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate was presented as a less persistent and less likely to bioaccumulate alternative to pentaBDE a commercial PBDE mixture which would later be banned in Europe, and voluntarily phased out in the United States in 2004.
Despite the phaseout, between 2001 and 2008, the production volume of brominated flame retardants worldwide doubled from approximately 200,000 to 410,000 metric tons (mt) annually.
In the absence of exact sales numbers for FM 550, a 2011 study would find the mixture as the second most commonly detected flame retardant in polyurethane foam used and sold in the United States.
Contrary to public declarations made by USEPA officials in 2003, documents obtained by the Chicago Tribune showed that scientists within the agency were deeply skeptical about the safety of FM 550.
Due to Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate's use as an additive (as opposed to a reactive, e.g. covalently bound), as well as similarities in structure and properties to PBDEs, environmental fates similar to PentaBDE were expected.
Owing to these concerns, Chemtura entered into a modified Consent Order with USEPA in 2008, which required further testing of FM 550.
In the meantime, the contents of the mixture remained unknown to the wider scientific community until 2008, when a study by Stapleton et al. found two new chemicals with high levels of bromine while analyzing dust samples from homes in Boston.
Stapleton analyzed Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate and confirmed the presence of four different components: triphenyl phosphate (TPP); a mixture of isopropylated triphenyl phosphate isomers (ITPs); 2-ethylhexyl-2,3,4,5-tertrabromobenzoate (TBB); and Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate (TBPH), in the FM 550 mixture as well as the dust samples.
By 2012, studies measuring flame retardant levels in the environment had detected both TBB and Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate in indoor dust, outdoor air, marine mammal tissues, and wastewater sewage sludge, suggesting that, like some of their pentaBDE predecessors, these chemicals were indeed leaching from treated products and entering the environment.
The year 2015 saw re-assessments of the chemical in both the United States as the European Union.
In the United States, the USEPA assessed a group of seven brominated phthalates, including Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate, for problem formulation and data needs assessment.
However, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate was concluded that the available data on the toxicological hazard of these chemicals is incomplete for risk assessment.
At the same time, a testing proposal evaluation was performed in the European Union, which resulted in a request for a prenatal developmental toxicity study.
A compliance check (the testing of products manufactured, imported or retailed in the European Union against REACH Regulation) was performed in 2016 with requests for further study, which were provided, and accepted by ECHA.
In line with this investigation, the registration of Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate was updated with assessments of the potential endocrine disrupting properties of the substance for the environment and human health.
Following the compliance check, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate was included in a Community Rolling Action Plan (CoRAP) for evaluation in March 2019 by the Swedish Chemicals Agency (KEMI) in order to clarify concerns related to wide dispersive use; exposure of environment; potential endocrine disrupting; and persistence, bioaccumulation and toxicity (PBT) or very persistent and very bioaccumulative (vPvB) properties.
The evaluation confirmed suspected vPvB properties, leading to Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate's inclusion on ECHA’s PBT assessment list.
Following the confirmation of vPvB properties, KEMI considered Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate appropriate to prepare and submit a substance of very high concern (SVHC) dossier.
On January 17, 2023, Bis(2-ethylhexyl)-3,4,5,6-tetrabromophthalate made it onto the Candidate List of SVHCs, which is the first step for follow-up regulatory action at the EU level.
Stability and Reactivity of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Chemical stability:
Stable under normal conditions.
Reactivity:
Generally non-reactive under standard conditions.
Conditions to avoid:
Excessive heat.
Open flames.
Strong UV exposure.
Incompatible materials:
Strong oxidizing agents.
Hazardous decomposition products:
Hydrogen bromide (HBr) may be released.
Bromine compounds may form.
Carbon monoxide (CO) may be generated.
Carbon dioxide (CO₂) may be released.
Irritating fumes may also be produced.
Handling and Storage of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Handling:
Avoid contact with skin and eyes.
Avoid inhalation of vapors or mists.
Use adequate ventilation.
Use appropriate protective equipment.
Storage:
Store in a cool, dry, and well-ventilated area.
Keep container tightly closed.
Protect from heat.
Protect from direct sunlight.
First Aid Measures of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Inhalation:
Move to fresh air.
Seek medical attention if symptoms persist.
Skin contact:
Wash with soap and water.
Remove contaminated clothing.
Eye contact:
Rinse cautiously with water for several minutes.
Seek medical attention if irritation continues.
Ingestion:
Rinse mouth.
Do not induce vomiting.
Seek medical advice.
Firefighting Measures of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Suitable extinguishing media:
Foam.
Dry chemical.
Carbon dioxide (CO₂).
Water spray.
Hazards:
May release toxic and corrosive fumes.
Hydrogen bromide may be generated during combustion.
Protective equipment:
Firefighters should wear self-contained breathing apparatus.
Wear full protective clothing.
Accidental Release Measures of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Personal precautions:
Ensure adequate ventilation.
Avoid contact and inhalation.
Wear appropriate protective equipment.
Environmental precautions:
Prevent entry into drains and water systems.
Methods for cleaning up:
Absorb with inert material such as sand or earth.
Collect in suitable containers for disposal.
Exposure Controls / Personal Protection of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Engineering controls:
Provide local exhaust ventilation.
Use general ventilation if necessary.
Respiratory protection:
Use approved respirator if exposure limits are exceeded.
Hand protection:
Wear chemical-resistant gloves such as nitrile or neoprene.
Eye protection:
Use safety goggles or face shield.
Skin protection:
Wear protective clothing.
Hygiene measures:
Avoid eating, drinking, or smoking during use.
Wash hands thoroughly after handling.
Identifers of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
CAS No.: 26040-51-7
Chemical Name: bis(2-ethylhexyl) tetrabromophthalate
CBNumber: CB4899202
Molecular Formula: C24H34Br4O4
Molecular Weight: 706.14
MDL Number: MFCD01941091
Molecular Weight: 706.14036
Exact Mass: 706.14
EC Number: 247-426-5
UNII: 413M0N3V1G
DSSTox ID: DTXSID7027887
Color/Form: Liquid
CAS Number: 26040-51-7
ChEMBL: ChEMBL3188536
ChemSpider: 104816
ECHA InfoCard: 100.043.099
EC Number: 247-426-5
PubChem CID: 117291
UNII: 413M0N3V1G
CompTox Dashboard (EPA): DTXSID7027887
InChI: InChI=1S/C24H34Br4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
Key: UUEDINPOVKWVAZ-UHFFFAOYSA-N
SMILES: CCCCC(CC)COC(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OCC(CC)CCCC
Properties of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Chemical formula: C24H34Br4O4
Molar mass: 706.148 g·mol−1
Appearance: colourless or yellow oil
Density: 1.541 g/mL (20°C)
Melting point: −27°C (−17 °F; 246 K)
Boiling point: 584.79°C (1,084.62 °F; 857.94 K)
Solubility in water: 6.2 x 10-2 ng/L
log P: 10.2 (POW)
Vapor pressure: 3.56x10^-7 Pa
PSA: 52.6
XLogP3: 10.6
Appearance: Liquid
Density: 1.529 g/cm3
Boiling Point: 584.8°C at 760 mmHg
Flash Point: 307.5ºC
Refractive Index: 1.541
Water Solubility: In water, 1.98X10-9 mg/L at 25 deg C (est)
Storage Conditions: Refrigerator
Vapor Pressure: 1.7X10-11 mm Hg at 25 deg C (est)
Henrys Law Constant: Henry's Law constant = 3.1X10-7 atm-cu m/mol at 25 °C (est)
Boiling point: 584.8±45.0 °C
Density: 1.529±0.06 g/cm3
vapor pressure: 0Pa at 25℃
storage temp.: Sealed in dry,2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Colourless to Pale Yellow
Water Solubility: 794μg/L at 20℃
LogP: 10.2 at 25℃
Molecular Weight: 706.1 g/mol
XLogP3-AA: 10.6
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Rotatable Bond Count: 16
Exact Mass: 705.91496 Da
Monoisotopic Mass: 701.91906 Da
Topological Polar Surface Area: 52.6 Ų
Heavy Atom Count: 32
Complexity: 514
Isotope Atom Count: 0
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Covalently-Bonded Unit Count: 1
Compound Is Canonicalized: Yes
Names of Bis(2-Ethylhexyl)-3,4,5,6-Tetrabromophthalate:
Preferred IUPAC name:
bis(2-ethylhexyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
Other names:
TBPH
BEH-TEBP
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1,2-bis(2-ethylhexyl) ester
Phthalic acid, tetrabromo-, bis(2-ethylhexyl) ester
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, bis(2-ethylhexyl) ester
Di(2-ethylhexyl) tetrabromophthalate
DP 45
Bis(2-ethylhexyl) tetrabromophthalate
Pyronil 45
Uniplex FRP 45
Bis(2-ethylhexyl) 2,3,4,5-Tetrabromophthalate
Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate
FRP 45
Bis(2-ethyl-1-hexyl) tetrabromophthalate
BEHTBP
