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

• ChemBase ID: 167428
• Molecular Formular: C9H6F2N2O5
• Molecular Mass: 260.1511464
• Monoisotopic Mass: 260.02447774
• SMILES: c12c(cc(c(c1)[N+](=O)[O-])NC(=O)C)OC(O2)(F)F
• Canonical SMILES: CC(=O)Nc1cc2OC(Oc2cc1[N+](=O)[O-])(F)F
• InChI: InChI=1S/C9H6F2N2O5/c1-4(14)12-5-2-7-8(3-6(5)13(15)16)18-9(10,11)17-7/h2-3H,1H3,(H,12,14)
• InChIKey: CAEOZURPACAVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoro-6-nitro-2H-1,3-benzodioxol-5-yl)acetamide
• IUPAC Traditional name: N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide
• Synonyms: 4',5'-[(Difluoromethylene)dioxy]-2'-nitro-acetanilide; N-(2,2-Difluoro-6-nitro-benzo[1,3]dioxol-5-yl)acetamide

Database IDs

• CAS Number: 1736-66-9
• PubChem SID: 162261561
• PubChem CID: 15767310

CALCULATED PROPERTIES

• Acid pKa: 11.615508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.166918
• LogD (pH = 7.4): 2.1668932
• Log P: 2.1669183
• Molar Refractivity: 52.0825 cm^3
• Polarizability: 19.539602 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 69-72°C

Safety Information

• Storage Condition: Refrigerator