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

• ChemBase ID: 167398
• Molecular Formular: C9H7F2NO3
• Molecular Mass: 215.1535864
• Monoisotopic Mass: 215.03939953
• SMILES: c12c(cc(cc1)NC(=O)C)OC(O2)(F)F
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C9H7F2NO3/c1-5(13)12-6-2-3-7-8(4-6)15-9(10,11)14-7/h2-4H,1H3,(H,12,13)
• InChIKey: LGSMRDRDHHFMJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948-94-7
• PubChem SID: 162261531
• PubChem CID: 15767317

CALCULATED PROPERTIES

• Acid pKa: 14.192114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.226934
• LogD (pH = 7.4): 2.226934
• Log P: 2.226934
• Molar Refractivity: 44.7578 cm^3
• Polarizability: 17.39394 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid
• Melting Point: 136-138°C