2-bromo-3-oxobutanal

• ChemBase ID: 268074
• Molecular Formular: C4H5BrO2
• Molecular Mass: 164.9853
• Monoisotopic Mass: 163.9472914
• SMILES: C(=O)(C(C=O)Br)C
• Canonical SMILES: O=CC(C(=O)C)Br
• InChI: InChI=1S/C4H5BrO2/c1-3(7)4(5)2-6/h2,4H,1H3
• InChIKey: LOGAXLAFZKOKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-oxobutanal
• IUPAC Traditional name: 2-bromo-3-oxobutanal
• Synonyms: 2-bromo-3-oxobutanal

Database IDs

• MDL Number: MFCD16301146
• PubChem SID: 164323984
• PubChem CID: 11062733

CALCULATED PROPERTIES

• Acid pKa: 5.354232
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28532803
• LogD (pH = 7.4): -1.3461754
• Log P: 0.6648207
• Molar Refractivity: 28.9862 cm^3
• Polarizability: 11.294598 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.061

Product Information

• Purity: 95%