2-bromo-N-methylacetamide

• ChemBase ID: 16186
• Molecular Formular: C3H6BrNO
• Molecular Mass: 151.98984
• Monoisotopic Mass: 150.96327582
• SMILES: C(=O)(NC)CBr
• Canonical SMILES: CNC(=O)CBr
• InChI: InChI=1S/C3H6BrNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)
• InChIKey: LBVZINOLAFTARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-methylacetamide
• IUPAC Traditional name: 2-bromo-N-methylacetamide
• Synonyms: 2-Bromo-N-methylacetamide; 2-Bromo-N-methyl-acetamide

Database IDs

• CAS Number: 34680-81-4
• MDL Number: MFCD06800288
• PubChem SID: 160979493
• PubChem CID: 15490745

CALCULATED PROPERTIES

• Acid pKa: 13.009205
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.0837732
• LogD (pH = 7.4): -0.083774135
• Log P: -0.08377319
• Molar Refractivity: 27.0993 cm^3
• Polarizability: 10.469054 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%