Basic information
- CAS
1171-47-7- Standard SMILES
O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1- InChIKey
PHQYMDAUTAXXFZ-UHFFFAOYSA-N- Molecular formula
- C17H10F6O4
- Average molar mass
- 392.25 g/mol
- Monoisotopic mass
- 392.04832777
Names & identifiers
- Preferred name
- 2,2-Bis(4-carboxyphenyl)hexafluoropropane
- IUPAC
- 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
- English name
- 2,2-Bis(4-carboxyphenyl)hexafluoropropane
- Molecular formula
- C17H10F6O4
- Molecular weight
- 392.25
Names & synonyms
2,2-Bis(4-carboxyphenyl)hexafluoropropaneBenzoic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-2,2-Bis[4-carboxyphenyl]hexafluoropropaneBenzoic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-RefChem:440834628-620-21171-47-74,4'-(Perfluoropropane-2,2-diyl)dibenzoic acid4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid4,4'-(Hexafluoroisopropylidene)bis(benzoic acid)4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]benzoic acidMFCD00040931
Show more names
BIS-B-AF4,4'-(Hexafluoroisopropylidene)dibenzoic acid2,2-Bis-(4-carboxyphenyl)hexafluoropropane98%2,2-Bis(4-carboxyphenyl)hexafluoropropane >2,2-Bis-(4-carboxyphenyl)hexafluoropropane 98%2,2-Bis(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropane4,4'-[1-(Trifluoromethyl)trifluoroethylidene]dibenzoic acid
4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)dibenzoic acidC17H10F6O4SCHEMBL336470orb3217342DTXSID1061576AKOS005063971FB62709PS-10988
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 505
Physicochemical properties
- Melting point
- 272 · 272-274 °C (lit.)
- Boiling point
- 424.4 · 424.4±45.0 °C(Predicted)
- Density
- 1.505 · 1.505±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 3.45 · 3.45±0.10(Predicted)
- color
- White to Almost white
- BRN
- 2022417 · 2022417
- InChI
- InChI=1S/C17H10F6O4/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h1-8H,(H,24,25)(H,26,27)
- InChIKey
- PHQYMDAUTAXXFZ-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(C=C1)C(O)=O)(C1=CC=C(C=C1)C(O)=O)(C(F)(F)F)C(F)(F)F
- CAS DataBase Reference
- 1171 · 1171-47-7(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · Benzoic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- (1171-47-7)
- UNSPSC Code
- 12352100 · 12352100
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29173990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-: ACTIVE
Applications
Uses4,4′-(Hexafluoroisopropylidene)bis(benzoic acid) is suitable for use as monomer in the synthesis of polyoxadiazole and polytriazole. It may be used:in the solvothermal synthesis of new coordination compounds with different transition metal ionsas bent ligand in the solvothermal synthesis of metal-organic coordination polymersin the synthesis of RPF-4, a family of polymeric frameworks
General Description4,4′-(Hexafluoroisopropylidene)bis(benzoic acid) is an aromatic dicarboxylic acid. It is a versatile ligand.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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