N-(4,5-difluoro-2-nitrophenyl)acetamide

• ChemBase ID: 100044
• Molecular Formular: C8H6F2N2O3
• Molecular Mass: 216.1416464
• Monoisotopic Mass: 216.0346485
• SMILES: N(c1c(cc(c(c1)F)F)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)Nc1cc(F)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H6F2N2O3/c1-4(13)11-7-2-5(9)6(10)3-8(7)12(14)15/h2-3H,1H3,(H,11,13)
• InChIKey: OJFQFPPFAFOXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5-difluoro-2-nitrophenyl)acetamide
• IUPAC Traditional name: N-(4,5-difluoro-2-nitrophenyl)acetamide
• Synonyms: 4',5'-Difluoro-2'-nitroacetanilide; N-(4,5-difluoro-2-nitrophenyl)acetamide

Database IDs

• CAS Number: 1662-21-1
• MDL Number: MFCD00143199
• PubChem SID: 162086407
• PubChem CID: 540127

CALCULATED PROPERTIES

• Acid pKa: 11.555367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4363439
• LogD (pH = 7.4): 1.4363154
• Log P: 1.4363443
• Molar Refractivity: 48.6785 cm^3
• Polarizability: 16.804804 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.334

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%