3-[3-(trifluoromethyl)phenyl]benzoic acid

• ChemBase ID: 93962
• Molecular Formular: C14H9F3O2
• Molecular Mass: 266.2152696
• Monoisotopic Mass: 266.05546419
• SMILES: FC(c1cc(ccc1)c1cccc(c1)C(=O)O)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O2/c15-14(16,17)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(18)19/h1-8H,(H,18,19)
• InChIKey: HCHDDXZTEVLXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]benzoic acid
• Synonyms: 3'-Trifluoromethyl [1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 168619-05-4
• MDL Number: MFCD03424603
• PubChem SID: 162080617
• PubChem CID: 2782716

CALCULATED PROPERTIES

• Acid pKa: 3.9983525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.644839
• LogD (pH = 7.4): 0.99588835
• Log P: 4.1559024
• Molar Refractivity: 64.4241 cm^3
• Polarizability: 24.591131 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant