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

• ChemBase ID: 230973
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: C(C(C(=O)c1ccc(cc1)C)Br)C(=O)O
• Canonical SMILES: BrC(C(=O)c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C11H11BrO3/c1-7-2-4-8(5-3-7)11(15)9(12)6-10(13)14/h2-5,9H,6H2,1H3,(H,13,14)
• InChIKey: AFLMNHCSODTMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(4-methylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 3-bromo-4-(4-methylphenyl)-4-oxobutanoic acid
• Synonyms: 3-Bromo-4-oxo-4-p-tolyl-butyric acid

Database IDs

• CAS Number: 53515-23-4
• MDL Number: MFCD03964625
• PubChem SID: 164286883
• PubChem CID: 4461799

CALCULATED PROPERTIES

• Acid pKa: 3.3839562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5911984
• LogD (pH = 7.4): -0.7128091
• Log P: 2.694106
• Molar Refractivity: 59.768 cm^3
• Polarizability: 22.842201 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 118°C
• Hydrophobicity(logP): 2.357

Product Information

• Purity: 95%