3-bromo-4-oxo-4-phenylbutanoic acid

• ChemBase ID: 41359
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: C(C(C(=O)c1ccccc1)Br)C(=O)O
• Canonical SMILES: BrC(C(=O)c1ccccc1)CC(=O)O
• InChI: InChI=1S/C10H9BrO3/c11-8(6-9(12)13)10(14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)
• InChIKey: VPUHMOLSUUYGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-oxo-4-phenylbutanoic acid
• IUPAC Traditional name: 3-bromo-4-oxo-4-phenylbutanoic acid
• Synonyms: 3-Bromo-4-oxo-4-phenylbutanoic acid; 3-Bromo-4-oxo-4-phenyl-butyric acid

Database IDs

• CAS Number: 53515-22-3
• MDL Number: MFCD00086369
• PubChem SID: 162046122
• PubChem CID: 256295

CALCULATED PROPERTIES

• Acid pKa: 3.2339098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06469423
• LogD (pH = 7.4): -1.2585984
• Log P: 2.1806848
• Molar Refractivity: 54.7268 cm^3
• Polarizability: 21.106627 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 124 °C; 121-124°C; 128 - 130°C
• Hydrophobicity(logP): 1.858

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%