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

• ChemBase ID: 292199
• Molecular Formular: C14H8ClF3O2
• Molecular Mass: 300.6603296
• Monoisotopic Mass: 300.01649184
• SMILES: O=C(c1ccc(c2ccccc2C(F)(F)F)cc1Cl)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H8ClF3O2/c15-12-7-8(5-6-10(12)13(19)20)9-3-1-2-4-11(9)14(16,17)18/h1-7H,(H,19,20)
• InChIKey: JMYZJNOSHGYDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1237080-49-7
• MDL Number: MFCD18321743
• PubChem SID: 180677730
• PubChem CID: 53227597

CALCULATED PROPERTIES

• Acid pKa: 3.033765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3282404
• LogD (pH = 7.4): 1.289503
• Log P: 4.7599473
• Molar Refractivity: 69.2289 cm^3
• Polarizability: 26.566422 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%