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

• ChemBase ID: 42746
• Molecular Formular: C13H8ClFO2
• Molecular Mass: 250.6528232
• Monoisotopic Mass: 250.0196854
• SMILES: C(=O)(c1ccc(c2cc(c(cc2)Cl)F)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C13H8ClFO2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
• InChIKey: LJHSLDSPHPCRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06201432
• PubChem SID: 162047509
• PubChem CID: 2757572

CALCULATED PROPERTIES

• Acid pKa: 4.062611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5753303
• LogD (pH = 7.4): 0.90273625
• Log P: 4.024801
• Molar Refractivity: 63.4716 cm^3
• Polarizability: 25.148926 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272 °C; 270-272°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%