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

• ChemBase ID: 10627
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: C(C(=O)NC(C)C)Cl
• Canonical SMILES: ClCC(=O)NC(C)C
• InChI: InChI=1S/C5H10ClNO/c1-4(2)7-5(8)3-6/h4H,3H2,1-2H3,(H,7,8)
• InChIKey: GYPNJSBBOATUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-isopropylacetamide
• Synonyms: 2-Chloro-N-(prop-2-yl)acetamide; N-(Chloroacetyl)isopropylamine; 2-Chloro-N-isopropylacetamide; N-Isopropyl chloroacetamide; N-Isopropyl-2-chloroacetamide; N-异丙基-2-氯乙酰胺

Database IDs

• CAS Number: 2895-21-8
• EC Number: 220-775-0
• MDL Number: MFCD00068034
• Beilstein Number: 1745034
• PubChem SID: 160973934
• PubChem CID: 76171

CALCULATED PROPERTIES

• Acid pKa: 13.094049
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5041145
• LogD (pH = 7.4): 0.50411373
• Log P: 0.5041145
• Molar Refractivity: 33.2832 cm^3
• Polarizability: 13.025645 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C; 58-60°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%