4-(3-chloro-4-fluorophenyl)-3-fluorobenzoic acid

• ChemBase ID: 292223
• Molecular Formular: C13H7ClF2O2
• Molecular Mass: 268.6432864
• Monoisotopic Mass: 268.01026358
• SMILES: O=C(c1ccc(c2ccc(F)c(Cl)c2)c(F)c1)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H7ClF2O2/c14-10-5-7(2-4-11(10)15)9-3-1-8(13(17)18)6-12(9)16/h1-6H,(H,17,18)
• InChIKey: NVIGYHZIXCUAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261922-99-9
• MDL Number: MFCD18321030
• PubChem SID: 180677754
• PubChem CID: 53226921

CALCULATED PROPERTIES

• Acid pKa: 3.8339024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.498044
• LogD (pH = 7.4): 0.9210182
• Log P: 4.1675024
• Molar Refractivity: 63.688 cm^3
• Polarizability: 24.88542 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%