methyl 3-bromo-2-oxobutanoate

• ChemBase ID: 53883
• Molecular Formular: C5H7BrO3
• Molecular Mass: 195.01128
• Monoisotopic Mass: 193.95785608
• SMILES: CC(C(=O)C(=O)OC)Br
• Canonical SMILES: COC(=O)C(=O)C(Br)C
• InChI: InChI=1S/C5H7BrO3/c1-3(6)4(7)5(8)9-2/h3H,1-2H3
• InChIKey: HYDCQMJFDPQCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-2-oxobutanoate
• IUPAC Traditional name: methyl 3-bromo-2-oxobutanoate
• Synonyms: 3-Bromo-2-oxo-butyric acid methyl ester; methyl 3-bromo-2-oxobutanoate

Database IDs

• CAS Number: 34329-73-2
• MDL Number: MFCD11227208
• PubChem SID: 162058646
• PubChem CID: 11183175

CALCULATED PROPERTIES

• Acid pKa: 14.930001
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7367047
• LogD (pH = 7.4): 1.7367046
• Log P: 1.7367047
• Molar Refractivity: 34.9894 cm^3
• Polarizability: 13.861657 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.414

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%; 95%