4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid

• ChemBase ID: 292237
• Molecular Formular: C13H7ClF2O2
• Molecular Mass: 268.6432864
• Monoisotopic Mass: 268.01026358
• SMILES: O=C(c1ccc(c2cc(F)cc(Cl)c2)c(F)c1)O
• Canonical SMILES: Fc1cc(Cl)cc(c1)c1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C13H7ClF2O2/c14-9-3-8(4-10(15)6-9)11-2-1-7(13(17)18)5-12(11)16/h1-6H,(H,17,18)
• InChIKey: VLBASAJZSPEHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid
• IUPAC Traditional name: 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid
• Synonyms: 3'-Chloro-2,5'-difluoro-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 1261970-29-9
• MDL Number: MFCD18320999
• PubChem SID: 180677768
• PubChem CID: 53226890

CALCULATED PROPERTIES

• Acid pKa: 3.8183978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4830744
• LogD (pH = 7.4): 0.9136658
• Log P: 4.1675024
• Molar Refractivity: 63.688 cm^3
• Polarizability: 24.865732 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%