2-chloro-4-(3,4-difluorophenyl)benzoic acid

• ChemBase ID: 292206
• Molecular Formular: C13H7ClF2O2
• Molecular Mass: 268.6432864
• Monoisotopic Mass: 268.01026358
• SMILES: O=C(c1ccc(c2ccc(F)c(F)c2)cc1Cl)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H7ClF2O2/c14-10-5-7(1-3-9(10)13(17)18)8-2-4-11(15)12(16)6-8/h1-6H,(H,17,18)
• InChIKey: SPJCVBACFLZVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261956-79-9
• MDL Number: MFCD18319972
• PubChem SID: 180677737
• PubChem CID: 53225886

CALCULATED PROPERTIES

• Acid pKa: 3.0658023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7652555
• LogD (pH = 7.4): 0.7012629
• Log P: 4.1675024
• Molar Refractivity: 63.688 cm^3
• Polarizability: 24.873156 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%