3-bromo-4-oxo-4-(thiophen-2-yl)butanoic acid

• ChemBase ID: 113197
• Molecular Formular: C8H7BrO3S
• Molecular Mass: 263.10838
• Monoisotopic Mass: 261.92992708
• SMILES: C(=O)(c1sccc1)C(CC(=O)O)Br
• Canonical SMILES: OC(=O)CC(C(=O)c1cccs1)Br
• InChI: InChI=1S/C8H7BrO3S/c9-5(4-7(10)11)8(12)6-2-1-3-13-6/h1-3,5H,4H2,(H,10,11)
• InChIKey: OAJPFDGCBARLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-oxo-4-(thiophen-2-yl)butanoic acid
• IUPAC Traditional name: 3-bromo-4-oxo-4-(thiophen-2-yl)butanoic acid
• Synonyms: 3-Bromo-4-oxo-4-thiophen-2-yl-butyric acid; 3-bromo-4-oxo-4-thien-2-ylbutanoic acid

Database IDs

• CAS Number: 53515-21-2
• MDL Number: MFCD00186347
• PubChem SID: 162097786
• PubChem CID: 2769972

CALCULATED PROPERTIES

• Acid pKa: 3.419311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.024469716
• LogD (pH = 7.4): -1.304387
• Log P: 2.0935662
• Molar Refractivity: 51.6167 cm^3
• Polarizability: 19.981152 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Partition Coefficient: 1.287
• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%; 95+%