N-(2,6-difluoro-3-nitrophenyl)acetamide

• ChemBase ID: 69266
• Molecular Formular: C8H6F2N2O3
• Molecular Mass: 216.1416464
• Monoisotopic Mass: 216.0346485
• SMILES: C(=O)(C)Nc1c(c(ccc1F)[N+](=O)[O-])F
• Canonical SMILES: CC(=O)Nc1c(F)ccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6F2N2O3/c1-4(13)11-8-5(9)2-3-6(7(8)10)12(14)15/h2-3H,1H3,(H,11,13)
• InChIKey: QWZBLFXPSOQZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-difluoro-3-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2,6-difluoro-3-nitrophenyl)acetamide
• Synonyms: N-(2,6-Difluoro-3-nitro-phenyl)-acetaMide; N-(2,6-Difluoro-3-nitrophenyl)acetamide; N1-(2,6-difluoro-3-nitrophenyl)acetamide

Database IDs

• CAS Number: 25892-08-4
• MDL Number: MFCD00174326
• PubChem SID: 162034993
• PubChem CID: 2781071

CALCULATED PROPERTIES

• Acid pKa: 10.423247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4363394
• LogD (pH = 7.4): 1.4359533
• Log P: 1.4363443
• Molar Refractivity: 47.6743 cm^3
• Polarizability: 16.806581 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%