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

• ChemBase ID: 74250
• Molecular Formular: C5H6ClNO
• Molecular Mass: 131.56024
• Monoisotopic Mass: 131.0137915
• SMILES: N(C(=O)CCl)CC#C
• Canonical SMILES: ClCC(=O)NCC#C
• InChI: InChI=1S/C5H6ClNO/c1-2-3-7-5(8)4-6/h1H,3-4H2,(H,7,8)
• InChIKey: HXLOGOSOYYXKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(prop-2-yn-1-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(prop-2-yn-1-yl)acetamide
• Synonyms: 2-Chloro-N-(prop-2-yn-1-yl)acetamide; 2-chloro-N-prop-2-ynylacetamide

Database IDs

• CAS Number: 7458-03-9
• MDL Number: MFCD00277520
• PubChem SID: 162039169
• PubChem CID: 565844

CALCULATED PROPERTIES

• Acid pKa: 10.208375
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.041192938
• LogD (pH = 7.4): -0.041783057
• Log P: -0.041185405
• Molar Refractivity: 31.696 cm^3
• Polarizability: 11.951794 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C; 67-69°C
• Hydrophobicity(logP): 0.135

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%