2-bromo-N-(prop-2-yn-1-yl)acetamide

• ChemBase ID: 248702
• Molecular Formular: C5H6BrNO
• Molecular Mass: 176.01124
• Monoisotopic Mass: 174.96327582
• SMILES: C(#C)CNC(=O)CBr
• Canonical SMILES: BrCC(=O)NCC#C
• InChI: InChI=1S/C5H6BrNO/c1-2-3-7-5(8)4-6/h1H,3-4H2,(H,7,8)
• InChIKey: FDXPMNDORQBUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(prop-2-yn-1-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(prop-2-yn-1-yl)acetamide
• Synonyms: 2-bromo-N-(prop-2-yn-1-yl)acetamide

Database IDs

• MDL Number: MFCD14636647
• PubChem SID: 164304612
• PubChem CID: 11159617

CALCULATED PROPERTIES

• Acid pKa: 10.331712
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.14430419
• LogD (pH = 7.4): 0.14385986
• Log P: 0.14430986
• Molar Refractivity: 34.6795 cm^3
• Polarizability: 12.975988 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.275

Product Information

• Purity: 95%