2-bromo-N-ethylacetamide

• ChemBase ID: 57275
• Molecular Formular: C4H8BrNO
• Molecular Mass: 166.01642
• Monoisotopic Mass: 164.97892588
• SMILES: C(=O)(NCC)CBr
• Canonical SMILES: CCNC(=O)CBr
• InChI: InChI=1S/C4H8BrNO/c1-2-6-4(7)3-5/h2-3H2,1H3,(H,6,7)
• InChIKey: XZHKIYIYQHCBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-ethylacetamide
• IUPAC Traditional name: N-ET-bromoacetamide
• Synonyms: 2-Bromo-N-ethylacetamide

Database IDs

• CAS Number: 5327-00-4
• MDL Number: MFCD06800147
• PubChem SID: 162062038
• PubChem CID: 220792

CALCULATED PROPERTIES

• Acid pKa: 13.104981
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.27303475
• LogD (pH = 7.4): 0.273034
• Log P: 0.27303475
• Molar Refractivity: 31.8479 cm^3
• Polarizability: 12.2374525 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false