3-chloro-N-(propan-2-yl)propanamide

• ChemBase ID: 57288
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C(=O)(NC(C)C)CCCl
• Canonical SMILES: ClCCC(=O)NC(C)C
• InChI: InChI=1S/C6H12ClNO/c1-5(2)8-6(9)3-4-7/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: ALFWYWDQZOWABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-isopropylpropanamide
• Synonyms: 3-Chloro-N-isopropylpropanamide

Database IDs

• CAS Number: 22813-48-5
• MDL Number: MFCD02973945
• PubChem SID: 162062051
• PubChem CID: 5220401

CALCULATED PROPERTIES

• Acid pKa: 14.227369
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.74112725
• LogD (pH = 7.4): 0.7411272
• Log P: 0.74112725
• Molar Refractivity: 37.9826 cm^3
• Polarizability: 14.848238 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.352

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%