2-chloro-N-(5-fluoro-2-nitrophenyl)acetamide

• ChemBase ID: 233868
• Molecular Formular: C8H6ClFN2O3
• Molecular Mass: 232.5962432
• Monoisotopic Mass: 232.00509796
• SMILES: [N+](=O)(c1c(NC(=O)CCl)cc(cc1)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1NC(=O)CCl)F
• InChI: InChI=1S/C8H6ClFN2O3/c9-4-8(13)11-6-3-5(10)1-2-7(6)12(14)15/h1-3H,4H2,(H,11,13)
• InChIKey: ZQRQCVIMORKXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-fluoro-2-nitrophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-fluoro-2-nitrophenyl)acetamide
• Synonyms: 2-chloro-N-(5-fluoro-2-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD05263140
• PubChem SID: 164289778
• PubChem CID: 4984970

CALCULATED PROPERTIES

• Acid pKa: 10.990876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8309848
• LogD (pH = 7.4): 1.8308803
• Log P: 1.8309861
• Molar Refractivity: 53.2153 cm^3
• Polarizability: 18.88065 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.842

Product Information

• Purity: 95%