4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid

• ChemBase ID: 42068
• Molecular Formular: C17H15ClO3
• Molecular Mass: 302.7522
• Monoisotopic Mass: 302.07097202
• SMILES: C(C(C(=O)O)c1ccc(cc1)C)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)O)CC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H15ClO3/c1-11-2-4-12(5-3-11)15(17(20)21)10-16(19)13-6-8-14(18)9-7-13/h2-9,15H,10H2,1H3,(H,20,21)
• InChIKey: KWNBDPJHEKVDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70596-90-6
• MDL Number: MFCD00664382
• PubChem SID: 162046831
• PubChem CID: 2764250

CALCULATED PROPERTIES

• Acid pKa: 4.0577807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.69592
• LogD (pH = 7.4): 1.025016
• Log P: 4.1500125
• Molar Refractivity: 81.8696 cm^3
• Polarizability: 31.487057 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 188 °C; 185-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%