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

• ChemBase ID: 292212
• Molecular Formular: C14H10ClFO2
• Molecular Mass: 264.6794032
• Monoisotopic Mass: 264.03533546
• SMILES: O=C(c1ccc(c2ccc(C)c(F)c2)cc1Cl)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)c1ccc(c(c1)F)C
• InChI: InChI=1S/C14H10ClFO2/c1-8-2-3-10(7-13(8)16)9-4-5-11(14(17)18)12(15)6-9/h2-7H,1H3,(H,17,18)
• InChIKey: XUTAVZFTNYZTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261893-13-3
• MDL Number: MFCD18319643
• PubChem SID: 180677743
• PubChem CID: 53225561

CALCULATED PROPERTIES

• Acid pKa: 3.0665462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1366606
• LogD (pH = 7.4): 1.0720832
• Log P: 4.5382223
• Molar Refractivity: 68.5128 cm^3
• Polarizability: 26.90609 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%