4-[2-(trifluoromethyl)phenyl]benzoic acid

• ChemBase ID: 66466
• Molecular Formular: C14H9F3O2
• Molecular Mass: 266.2152696
• Monoisotopic Mass: 266.05546419
• SMILES: c1(ccc(cc1)C(=O)O)c1c(cccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H9F3O2/c15-14(16,17)12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(18)19/h1-8H,(H,18,19)
• InChIKey: WQKDEUGMDSTMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: 4-[2-(trifluoromethyl)phenyl]benzoic acid
• Synonyms: 2'-Trifluoromethyl-biphenyl-4-carboxylic acid; 4-(2-Trifluoromethylphenyl)benzoic acid; 2'-Trifluoromethyl-[1,1'-biphenyl]-4-carboxylic acid; 2'-(Trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 198205-79-7
• MDL Number: MFCD03424605
• PubChem SID: 162032204
• PubChem CID: 2782714

CALCULATED PROPERTIES

• Acid pKa: 4.034892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6798902
• LogD (pH = 7.4): 1.0171868
• Log P: 4.1559024
• Molar Refractivity: 64.4241 cm^3
• Polarizability: 24.594788 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%