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

• ChemBase ID: 57278
• Molecular Formular: C6H10ClNO
• Molecular Mass: 147.6027
• Monoisotopic Mass: 147.04509163
• SMILES: C(=O)(NCC=C)C(Cl)C
• Canonical SMILES: CC(C(=O)NCC=C)Cl
• InChI: InChI=1S/C6H10ClNO/c1-3-4-8-6(9)5(2)7/h3,5H,1,4H2,2H3,(H,8,9)
• InChIKey: IGQVZORBBWSCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106593-37-7
• MDL Number: MFCD09383935
• PubChem SID: 162062041
• PubChem CID: 14203944

CALCULATED PROPERTIES

• Molar Refractivity: 37.7724 cm^3
• Polarizability: 14.602801 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.0546465
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0307456
• LogD (pH = 7.4): 1.0307448
• Log P: 1.0307456

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.838

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%