3-(3-chloro-5-fluorophenyl)-5-methoxybenzoic acid

• ChemBase ID: 292222
• Molecular Formular: C14H10ClFO3
• Molecular Mass: 280.6788032
• Monoisotopic Mass: 280.03025008
• SMILES: O=C(c1cc(c2cc(F)cc(Cl)c2)cc(OC)c1)O
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C14H10ClFO3/c1-19-13-5-8(2-10(6-13)14(17)18)9-3-11(15)7-12(16)4-9/h2-7H,1H3,(H,17,18)
• InChIKey: IFJAJJNWVWMRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-5-fluorophenyl)-5-methoxybenzoic acid
• IUPAC Traditional name: 3-(3-chloro-5-fluorophenyl)-5-methoxybenzoic acid
• Synonyms: 3'-Chloro-5'-fluoro-5-methoxy-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1261922-66-0
• MDL Number: MFCD18321007
• PubChem SID: 180677753
• PubChem CID: 53226898

CALCULATED PROPERTIES

• Acid pKa: 3.7618163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.128048
• LogD (pH = 7.4): 0.5876269
• Log P: 3.8671293
• Molar Refractivity: 69.9348 cm^3
• Polarizability: 27.667349 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%