3-(2-chlorophenyl)-5-fluorobenzoic acid

• ChemBase ID: 292208
• Molecular Formular: C13H8ClFO2
• Molecular Mass: 250.6528232
• Monoisotopic Mass: 250.0196854
• SMILES: O=C(c1cc(c2ccccc2Cl)cc(F)c1)O
• Canonical SMILES: Fc1cc(cc(c1)c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C13H8ClFO2/c14-12-4-2-1-3-11(12)8-5-9(13(16)17)7-10(15)6-8/h1-7H,(H,16,17)
• InChIKey: VPNWVZMPKJJAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-5-fluorobenzoic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-5-fluorobenzoic acid
• Synonyms: 2'-Chloro-5-fluoro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1261959-57-2
• MDL Number: MFCD18319882
• PubChem SID: 180677739
• PubChem CID: 53225800

CALCULATED PROPERTIES

• Acid pKa: 3.6745868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2014446
• LogD (pH = 7.4): 0.7092669
• Log P: 4.024801
• Molar Refractivity: 63.4716 cm^3
• Polarizability: 25.131163 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%