3-(4-chlorophenyl)-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 292210
• Molecular Formular: C14H8ClF3O2
• Molecular Mass: 300.6603296
• Monoisotopic Mass: 300.01649184
• SMILES: O=C(c1cc(c2ccc(Cl)cc2)cc(C(F)(F)F)c1)O
• Canonical SMILES: Clc1ccc(cc1)c1cc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H8ClF3O2/c15-12-3-1-8(2-4-12)9-5-10(13(19)20)7-11(6-9)14(16,17)18/h1-7H,(H,19,20)
• InChIKey: RBRCLVVUOBMDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoic acid
• Synonyms: 4'-Chloro-5-(trifluoromethyl)-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1261964-03-7
• MDL Number: MFCD18319938
• PubChem SID: 180677741
• PubChem CID: 53225852

CALCULATED PROPERTIES

• Acid pKa: 3.8649273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1204302
• LogD (pH = 7.4): 1.5285895
• Log P: 4.7599473
• Molar Refractivity: 69.2289 cm^3
• Polarizability: 26.540415 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%