3-bromo-4-(4-chlorophenyl)-4-oxobutanoic acid

• ChemBase ID: 231047
• Molecular Formular: C10H8BrClO3
• Molecular Mass: 291.52572
• Monoisotopic Mass: 289.9345338
• SMILES: C(C(C(=O)c1ccc(cc1)Cl)Br)C(=O)O
• Canonical SMILES: BrC(C(=O)c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C10H8BrClO3/c11-8(5-9(13)14)10(15)6-1-3-7(12)4-2-6/h1-4,8H,5H2,(H,13,14)
• InChIKey: IGOYRYSKKLREIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(4-chlorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 3-bromo-4-(4-chlorophenyl)-4-oxobutanoic acid
• Synonyms: 3-Bromo-4-(4-chloro-phenyl)-4-oxo-butyric acid

Database IDs

• CAS Number: 35158-39-5
• MDL Number: MFCD00075813
• PubChem SID: 164286957
• PubChem CID: 169666

CALCULATED PROPERTIES

• Acid pKa: 3.0662606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3829045
• LogD (pH = 7.4): -0.6814482
• Log P: 2.7847295
• Molar Refractivity: 59.5316 cm^3
• Polarizability: 23.093342 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.646

Product Information

• Purity: 95%