2-chloro-N-cyclopropylacetamide

• ChemBase ID: 26974
• Molecular Formular: C5H8ClNO
• Molecular Mass: 133.57612
• Monoisotopic Mass: 133.02944156
• SMILES: C1(NC(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)NC1CC1
• InChI: InChI=1S/C5H8ClNO/c6-3-5(8)7-4-1-2-4/h4H,1-3H2,(H,7,8)
• InChIKey: ZPWIVSGEQGESFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopropylacetamide
• IUPAC Traditional name: 2-chloro-N-cyclopropylacetamide
• Synonyms: 2-Chloro-N-cyclopropylacetamide; N1-Cyclopropyl-2-chloroacetamide; 2-Chloro-N-cyclopropylacetamide; 2-氯-N-环丙基乙酰胺

Database IDs

• CAS Number: 19047-31-5
• MDL Number: MFCD00276391
• PubChem SID: 160990281
• PubChem CID: 735780

CALCULATED PROPERTIES

• Acid pKa: 12.783796
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19629607
• LogD (pH = 7.4): 0.1962945
• Log P: 0.19629608
• Molar Refractivity: 31.327 cm^3
• Polarizability: 12.321368 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C; 80-84°C; 81-84°C
• Partition Coefficient: 0.624
• Hydrophobicity(logP): -0.111

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38-43
• Safety Statements: 24-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H317-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 95+%; 97%; TECH