2-chloro-4-(4-fluoro-3-methoxyphenyl)benzoic acid

• ChemBase ID: 292205
• Molecular Formular: C14H10ClFO3
• Molecular Mass: 280.6788032
• Monoisotopic Mass: 280.03025008
• SMILES: O=C(c1ccc(c2ccc(F)c(OC)c2)cc1Cl)O
• Canonical SMILES: COc1cc(ccc1F)c1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C14H10ClFO3/c1-19-13-7-9(3-5-12(13)16)8-2-4-10(14(17)18)11(15)6-8/h2-7H,1H3,(H,17,18)
• InChIKey: UFGMYLDVJQPRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261892-14-1
• MDL Number: MFCD18320679
• PubChem SID: 180677736
• PubChem CID: 53226579

CALCULATED PROPERTIES

• Acid pKa: 3.0676508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4665866
• LogD (pH = 7.4): 0.40114054
• Log P: 3.8671293
• Molar Refractivity: 69.9348 cm^3
• Polarizability: 27.68237 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%