2-chloro-4-[3-(trifluoromethyl)phenyl]benzoic acid

• ChemBase ID: 292200
• Molecular Formular: C14H8ClF3O2
• Molecular Mass: 300.6603296
• Monoisotopic Mass: 300.01649184
• SMILES: O=C(c1ccc(c2cccc(C(F)(F)F)c2)cc1Cl)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8ClF3O2/c15-12-7-9(4-5-11(12)13(19)20)8-2-1-3-10(6-8)14(16,17)18/h1-7H,(H,19,20)
• InChIKey: YTKWXUXIEISSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[3-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: 2-chloro-4-[3-(trifluoromethyl)phenyl]benzoic acid
• Synonyms: 3-Chloro-3'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 1238694-75-1
• MDL Number: MFCD18321768
• PubChem SID: 180677731
• PubChem CID: 53227618

CALCULATED PROPERTIES

• Acid pKa: 3.0683465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3600461
• LogD (pH = 7.4): 1.2940531
• Log P: 4.7599473
• Molar Refractivity: 69.2289 cm^3
• Polarizability: 26.563396 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%