3-chloro-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 57280
• Molecular Formular: C6H10ClNO
• Molecular Mass: 147.6027
• Monoisotopic Mass: 147.04509163
• SMILES: C(=O)(CCCl)NCC=C
• Canonical SMILES: ClCCC(=O)NCC=C
• InChI: InChI=1S/C6H10ClNO/c1-2-5-8-6(9)3-4-7/h2H,1,3-5H2,(H,8,9)
• InChIKey: YUENFBIGWWZQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(prop-2-en-1-yl)propanamide
• Synonyms: N-Allyl-3-chloropropanamide

Database IDs

• CAS Number: 106593-38-8
• MDL Number: MFCD03392210
• PubChem SID: 162062043
• PubChem CID: 240402

CALCULATED PROPERTIES

• Acid pKa: 14.080167
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6989941
• LogD (pH = 7.4): 0.69899404
• Log P: 0.6989941
• Molar Refractivity: 37.9779 cm^3
• Polarizability: 14.599325 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