2-(3-chloro-5-fluorophenyl)benzoic acid

• ChemBase ID: 292218
• Molecular Formular: C13H8ClFO2
• Molecular Mass: 250.6528232
• Monoisotopic Mass: 250.0196854
• SMILES: O=C(c1ccccc1c1cc(F)cc(Cl)c1)O
• Canonical SMILES: Fc1cc(Cl)cc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H8ClFO2/c14-9-5-8(6-10(15)7-9)11-3-1-2-4-12(11)13(16)17/h1-7H,(H,16,17)
• InChIKey: SYXWEQNEFAOHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-5-fluorophenyl)benzoic acid
• IUPAC Traditional name: 2-(3-chloro-5-fluorophenyl)benzoic acid
• Synonyms: 3'-Chloro-5'-fluoro-[1,1'-biphenyl]-2-carboxylic acid

Database IDs

• CAS Number: 1261915-22-3
• MDL Number: MFCD18312643
• PubChem SID: 180677749
• PubChem CID: 53218367

CALCULATED PROPERTIES

• Acid pKa: 3.661787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1890826
• LogD (pH = 7.4): 0.70433396
• Log P: 4.024801
• Molar Refractivity: 63.4716 cm^3
• Polarizability: 25.132162 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%