2-chloro-N-(4-fluoro-3-nitrophenyl)acetamide

• ChemBase ID: 229277
• Molecular Formular: C8H6ClFN2O3
• Molecular Mass: 232.5962432
• Monoisotopic Mass: 232.00509796
• SMILES: [N+](=O)(c1cc(NC(=O)CCl)ccc1F)[O-]
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C8H6ClFN2O3/c9-4-8(13)11-5-1-2-6(10)7(3-5)12(14)15/h1-3H,4H2,(H,11,13)
• InChIKey: NNPSKPMFJTXMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-fluoro-3-nitrophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-fluoro-3-nitrophenyl)acetamide
• Synonyms: 2-chloro-N-(4-fluoro-3-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD00096059
• PubChem SID: 164285187
• PubChem CID: 1796610

CALCULATED PROPERTIES

• Acid pKa: 13.100486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8309861
• LogD (pH = 7.4): 1.8309853
• Log P: 1.8309861
• Molar Refractivity: 53.2153 cm^3
• Polarizability: 18.879614 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.002

Product Information

• Purity: 95%