4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

• ChemBase ID: 6801
• Molecular Formular: C17H10F6O4
• Molecular Mass: 392.2493192
• Monoisotopic Mass: 392.04832812
• SMILES: c1(C(c2ccc(cc2)C(=O)O)(C(F)(F)F)C(F)(F)F)ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)C(=O)O
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
• IUPAC Traditional name: 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
• Synonyms: 2,2-Bis(4-carboxyphenyl)hexafluoropropane; 4,4'-Hexafluoroisopropylidenebis(benzoic acid); 2,2-Bis(4-carboxyphenyl)hexafluoropropane; 4,4'-(Perfluoropropane-2,2-diyl)dibenzoic acid; 4,4′-(Hexafluoroisopropylidene)bis(benzoic acid); 4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)dibenzoic acid; 2,2-Bis(4-carboxyphenyl)hexafluoropropane 98%; 2,2-双(4-羧基苯基)六氟丙烷

Database IDs

• CAS Number: 1171-47-7
• EC Number: 000-000-0
• MDL Number: MFCD00040931
• Beilstein Number: 2022417
• PubChem SID: 24862788; 160970108
• PubChem CID: 633763

CALCULATED PROPERTIES

• Acid pKa: 3.4542246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2062688
• LogD (pH = 7.4): -1.8679025
• Log P: 4.696126
• Molar Refractivity: 91.6907 cm^3
• Polarizability: 29.103077 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-273°C; 268-273°C; 272-274 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: (CF3)2C(C6H4CO2H)2

DETAILS

Sigma Aldrich - 367672

Packaging
5 g in glass bottle