2-chloro-N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide

• ChemBase ID: 252369
• Molecular Formular: C9H7Cl2NO3
• Molecular Mass: 248.06278
• Monoisotopic Mass: 246.98029845
• SMILES: c1(cc2c(cc1Cl)OCO2)NC(=O)CCl
• Canonical SMILES: Clc1cc2OCOc2cc1NC(=O)CCl
• InChI: InChI=1S/C9H7Cl2NO3/c10-3-9(13)12-6-2-8-7(1-5(6)11)14-4-15-8/h1-2H,3-4H2,(H,12,13)
• InChIKey: SDGJAQZTFXWSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide
• Synonyms: 2-chloro-N-(6-chloro-1,3-benzodioxol-5-yl)acetamide

Database IDs

• MDL Number: MFCD09388772
• PubChem SID: 164308279
• PubChem CID: 16227185

CALCULATED PROPERTIES

• Acid pKa: 12.209032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9755781
• LogD (pH = 7.4): 1.9755718
• Log P: 1.9755782
• Molar Refractivity: 56.2459 cm^3
• Polarizability: 21.570946 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%