1,2-Benzenedicarboxylic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-

HCID 76394

Notes Reactions

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Basic information

CAS: 3016-76-0
Standard SMILES: O=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIKey: APXJLYIVOFARRM-UHFFFAOYSA-N
Molecular formula: C19H10F6O8
Average molar mass: 480.3 g/mol
Monoisotopic mass: 480.02798625

Names & identifiers

Preferred name: 1,2-Benzenedicarboxylic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-
IUPAC: 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
English name: 4,4'-(HEXAFLUOROISOPROPYLIDENE)DIPHTHALIC ACID
Molecular formula: C19H10F6O8
Molecular weight: 480.27

Names & synonyms

4,4'-(2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene)bisphthalic acidEINECS 221-154-7DTXSID80627891,2-Benzenedicarboxylic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bisphthalic acidRefChem:411158DTXCID8038148221-154-73016-76-04,4'-(Perfluoropropane-2,2-diyl)diphthalic acid4,4'-(HEXAFLUOROISOPROPYLIDENE)DIPHTHALIC ACID

Show more names

6FTAne]bis-4,4'-(HexafLidene)diphthaL4,4'-(Perfluororopane-2,2'-diyl)4 4'-(HEXAFLUOROISOPROPYLIDENE)DIPHTHAL4,4-(Hexafluoroispropylidene)Diphthalic Acid4,4'-(Hexafluoroisopropylidene)bisphthalic acid

4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acidMFCD013214141,2-Benzenedicarboxylic acid,4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-C19H10F6O84-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-dicarboxylic acidSCHEMBL109108orb3217317SCHEMBL1770132

Database identifiers

CAS: 3016-76-0
PubChem CID: 76394
DTXSID: DTXSID8062789
EC Number: 221-154-7
Nikkaji: J205.318G

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 149 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 14
Rotatable bonds: 6
Heavy atoms: 33
Formal charge: 0
Complexity: 741

Experimental & physicochemical properties

Physical DescriptionDry Powder

Physicochemical properties

Melting point: 240 · 240-241°C
Boiling point: 572.3 · 572.3±50.0 °C(Predicted)
Density: 1.681 · 1.681±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.51 · 2.51±0.10(Predicted)
InChI: InChI=1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,7-1-3-9(13(26)27)11(5-7)15(30)31)8-2-4-10(14(28)29)12(6-8)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKey: APXJLYIVOFARRM-UHFFFAOYSA-N
SMILES: C(C1=CC=C(C(O)=O)C(C(O)=O)=C1)(C1=CC=C(C(O)=O)C(C(O)=O)=C1)(C(F)(F)F)C(F)(F)F
EPA Substance Registry System: 1 · 1,2-Benzenedicarboxylic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- (3016-76-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-36
TSCA: TSCA listed

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (14 of 14) of all reports.

Not Classified

Aggregated GHS information provided per 14 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 1 item

1,2-Benzenedicarboxylic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Benzenedicarboxylic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Hazard Classes and CategoriesNot Classified

Safety data

tsca: TSCA listed
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-36
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

U.S. Production2022: <50,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

1,2-Benzenedicarboxylic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-: ACTIVE

Upstream & downstream products

Downstream products

4,4'-(Hexafluoroisopropylidene)diphthalic anhydride

Suppliers90 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海大然化学有限公司021-64478606 · [email protected]

Related reactions

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Compound notes

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