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

• ChemBase ID: 57286
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C(=O)(NC(C)C)C(Cl)C
• Canonical SMILES: CC(NC(=O)C(Cl)C)C
• InChI: InChI=1S/C6H12ClNO/c1-4(2)8-6(9)5(3)7/h4-5H,1-3H3,(H,8,9)
• InChIKey: NVIZBBOTWUFFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42275-92-3
• MDL Number: MFCD06384988
• PubChem SID: 162062049
• PubChem CID: 4961779

CALCULATED PROPERTIES

• Acid pKa: 13.201848
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0728787
• LogD (pH = 7.4): 1.0728781
• Log P: 1.0728787
• Molar Refractivity: 37.7771 cm^3
• Polarizability: 14.8517 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.902

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%