2-bromobutanamide

• ChemBase ID: 60248
• Molecular Formular: C4H8BrNO
• Molecular Mass: 166.01642
• Monoisotopic Mass: 164.97892588
• SMILES: C(=O)(C(Br)CC)N
• Canonical SMILES: CCC(C(=O)N)Br
• InChI: InChI=1S/C4H8BrNO/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H2,6,7)
• InChIKey: AKSLRYGHJVUELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobutanamide
• IUPAC Traditional name: 2-bromobutanamide
• Synonyms: 2-Bromobutanamide

Database IDs

• MDL Number: MFCD08235148
• PubChem SID: 162025989
• PubChem CID: 220998

CALCULATED PROPERTIES

• Acid pKa: 13.5841055
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7838374
• LogD (pH = 7.4): 0.7838376
• Log P: 0.7838374
• Molar Refractivity: 31.2205 cm^3
• Polarizability: 12.239063 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.697

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%