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

• ChemBase ID: 253859
• Molecular Formular: C6H8ClNO
• Molecular Mass: 145.58682
• Monoisotopic Mass: 145.02944156
• SMILES: C(=O)(NCC#C)C(Cl)C
• Canonical SMILES: CC(C(=O)NCC#C)Cl
• InChI: InChI=1S/C6H8ClNO/c1-3-4-8-6(9)5(2)7/h1,5H,4H2,2H3,(H,8,9)
• InChIKey: HNYDVIIXHFSUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(prop-2-yn-1-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(prop-2-yn-1-yl)propanamide
• Synonyms: 2-chloro-N-(prop-2-yn-1-yl)propanamide

Database IDs

• MDL Number: MFCD09932762
• PubChem SID: 164309769
• PubChem CID: 24694292

CALCULATED PROPERTIES

• Acid pKa: 10.369389
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.52757365
• LogD (pH = 7.4): 0.5271662
• Log P: 0.52757883
• Molar Refractivity: 36.1899 cm^3
• Polarizability: 13.772883 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.664

Product Information

• Purity: 95%