2-chloro-N-methylacetamide

• ChemBase ID: 37661
• Molecular Formular: C3H6ClNO
• Molecular Mass: 107.53884
• Monoisotopic Mass: 107.0137915
• SMILES: C(=O)(NC)CCl
• Canonical SMILES: CNC(=O)CCl
• InChI: InChI=1S/C3H6ClNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)
• InChIKey: HOZLOOPIXHWKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methylacetamide
• IUPAC Traditional name: acetamide, 2-chloro-N-methyl-
• Synonyms: 2-Chloro-N-methylacetamide; 2-Chloro-N-methyl-acetamide; 2-Chloro-N-methylacetamide; 2-氯-N-甲基乙酰胺

Database IDs

• CAS Number: 96-30-0
• EC Number: 202-497-1
• MDL Number: MFCD00018913
• PubChem SID: 161000968
• PubChem CID: 66773

CALCULATED PROPERTIES

• Acid pKa: 12.821867
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.26926848
• LogD (pH = 7.4): -0.2692699
• Log P: -0.26926845
• Molar Refractivity: 24.1158 cm^3
• Polarizability: 9.394158 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C; 45-47°C
• Partition Coefficient: -0.029
• Hydrophobicity(logP): -0.465

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38-43
• Safety Statements: 24-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H317-H335
• GHS Precautionary statements: P280H-P262-P305+P351+P338

Product Information

• Purity: 95%; 95+%; 97%