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

• ChemBase ID: 74076
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: O1c2cc(ccc2OC1)C(Cl)C(=O)N
• Canonical SMILES: NC(=O)C(c1ccc2c(c1)OCO2)Cl
• InChI: InChI=1S/C9H8ClNO3/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8H,4H2,(H2,11,12)
• InChIKey: XZWISBHMAMTRHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-chloroacetamide
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD08445595
• PubChem SID: 162038995
• PubChem CID: 20249349

CALCULATED PROPERTIES

• Acid pKa: 12.783095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0667183
• LogD (pH = 7.4): 1.06672
• Log P: 1.0667183
• Molar Refractivity: 49.3439 cm^3
• Polarizability: 19.610237 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful