N-(2-chloroethyl)acetamide

• ChemBase ID: 89867
• Molecular Formular: C4H8ClNO
• Molecular Mass: 121.56542
• Monoisotopic Mass: 121.02944156
• SMILES: N(C(=O)C)CCCl
• Canonical SMILES: CC(=O)NCCCl
• InChI: InChI=1S/C4H8ClNO/c1-4(7)6-3-2-5/h2-3H2,1H3,(H,6,7)
• InChIKey: HSKNJSHFPPHTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroethyl)acetamide
• IUPAC Traditional name: N-(2-chloroethyl)acetamide
• Synonyms: N-Acetyl-2-chloroethylamine; N-(2-Chloroethyl)acetamide; N-(2-Chloroethyl)acetamide; N-(2-氯乙基)乙酰胺

Database IDs

• CAS Number: 7355-58-0
• EC Number: 230-884-5
• MDL Number: MFCD00000965
• Beilstein Number: 1743108
• PubChem SID: 162076722
• PubChem CID: 81815

CALCULATED PROPERTIES

• Acid pKa: 14.477524
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.14212245
• LogD (pH = 7.4): -0.14212245
• Log P: -0.14212242
• Molar Refractivity: 28.7059 cm^3
• Polarizability: 11.20375 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-132°C/11mm; 130-132°C/11mm
• Flash Point: >110°C; >110°C(230°F)
• Density: 1.204
• Refractive Index: 1.4790

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• RTECS: AB5460000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%; 98%