4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid

• ChemBase ID: 42070
• Molecular Formular: C16H12ClFO3
• Molecular Mass: 306.7160832
• Monoisotopic Mass: 306.04590014
• SMILES: C(CC(=O)c1ccc(cc1)Cl)(C(=O)O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)C(c1cccc(c1)F)CC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H12ClFO3/c17-12-6-4-10(5-7-12)15(19)9-14(16(20)21)11-2-1-3-13(18)8-11/h1-8,14H,9H2,(H,20,21)
• InChIKey: HLPRCQVUCNWKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-Chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00664404
• PubChem SID: 162046833
• PubChem CID: 2764251

CALCULATED PROPERTIES

• Acid pKa: 3.7543104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0329595
• LogD (pH = 7.4): 0.49652243
• Log P: 3.779293
• Molar Refractivity: 77.0448 cm^3
• Polarizability: 29.444166 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%