4-(4-chloro-2-methoxyphenyl)-3-fluorobenzoic acid

• ChemBase ID: 292236
• Molecular Formular: C14H10ClFO3
• Molecular Mass: 280.6788032
• Monoisotopic Mass: 280.03025008
• SMILES: O=C(c1ccc(c2ccc(Cl)cc2OC)c(F)c1)O
• Canonical SMILES: COc1cc(Cl)ccc1c1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C14H10ClFO3/c1-19-13-7-9(15)3-5-11(13)10-4-2-8(14(17)18)6-12(10)16/h2-7H,1H3,(H,17,18)
• InChIKey: NTPHDXJBZNTXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261970-23-3
• MDL Number: MFCD18321676
• PubChem SID: 180677767
• PubChem CID: 53227542

CALCULATED PROPERTIES

• Acid pKa: 3.7741826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1399949
• LogD (pH = 7.4): 0.5930806
• Log P: 3.8671293
• Molar Refractivity: 69.9348 cm^3
• Polarizability: 27.671741 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%