2-bromo-N-butylacetamide

• ChemBase ID: 32320
• Molecular Formular: C6H12BrNO
• Molecular Mass: 194.06958
• Monoisotopic Mass: 193.01022601
• SMILES: C(=O)(NCCCC)CBr
• Canonical SMILES: CCCCNC(=O)CBr
• InChI: InChI=1S/C6H12BrNO/c1-2-3-4-8-6(9)5-7/h2-5H2,1H3,(H,8,9)
• InChIKey: FSIWKWBJLWSJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-butylacetamide
• IUPAC Traditional name: 2-bromo-N-butylacetamide
• Synonyms: 2-Bromo-N-butylacetamide

Database IDs

• MDL Number: MFCD12026601
• PubChem SID: 160995627
• PubChem CID: 10797876

CALCULATED PROPERTIES

• Acid pKa: 13.399547
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2401258
• LogD (pH = 7.4): 1.2401254
• Log P: 1.2401258
• Molar Refractivity: 40.9729 cm^3
• Polarizability: 15.81277 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false