N-(2H-1,3-benzodioxol-5-yl)-2-chloroacetamide

• ChemBase ID: 11577
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: c12cc(NC(=O)CCl)ccc1OCO2
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H8ClNO3/c10-4-9(12)11-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,11,12)
• InChIKey: HBIYZYYNHWRQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-chloroacetamide
• Synonyms: N-(1,3-Benzodioxol-5-yl)-2-chloroacetamide; N-1,3-benzodioxol-5-yl-2-chloroacetamide; N-(2-Chloroacetyl)-3,4-methylenedioxyaniline; N-(1,3-Benzodioxol-5-yl)-2-chloroacetamide 97%

Database IDs

• CAS Number: 392239-42-8; 227199-07-7
• MDL Number: MFCD00245737
• PubChem SID: 160974884
• PubChem CID: 735851

CALCULATED PROPERTIES

• Acid pKa: 13.49926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3715335
• LogD (pH = 7.4): 1.3715332
• Log P: 1.3715335
• Molar Refractivity: 51.4411 cm^3
• Polarizability: 19.601282 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-156°C; 162 - 163 °C
• Partition Coefficient: 1.33

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%