2-(4-chlorophenyl)-6-fluorobenzoic acid

• ChemBase ID: 292221
• Molecular Formular: C13H8ClFO2
• Molecular Mass: 250.6528232
• Monoisotopic Mass: 250.0196854
• SMILES: O=C(c1c(F)cccc1c1ccc(Cl)cc1)O
• Canonical SMILES: Clc1ccc(cc1)c1cccc(c1C(=O)O)F
• InChI: InChI=1S/C13H8ClFO2/c14-9-6-4-8(5-7-9)10-2-1-3-11(15)12(10)13(16)17/h1-7H,(H,16,17)
• InChIKey: SFMAPMJGEJWYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-6-fluorobenzoic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-6-fluorobenzoic acid
• Synonyms: 4'-Chloro-3-fluoro-[1,1'-biphenyl]-2-carboxylic acid

Database IDs

• CAS Number: 1261921-07-6
• MDL Number: MFCD18319927
• PubChem SID: 180677752
• PubChem CID: 53225843

CALCULATED PROPERTIES

• Acid pKa: 2.9224527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4920965
• LogD (pH = 7.4): 0.54169637
• Log P: 4.024801
• Molar Refractivity: 63.4716 cm^3
• Polarizability: 25.127254 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%