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

• ChemBase ID: 26929
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: [N+](=O)(c1ccc(NC(=O)CCl)cc1)[O-]
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7ClN2O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,5H2,(H,10,12)
• InChIKey: AZURFBCEYQYATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-nitrophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-nitrophenyl)acetamide
• Synonyms: 2-Chloro-N-(4-nitrophenyl)acetamide; N1-(4-Nitrophenyl)-2-chloroacetamide

Database IDs

• CAS Number: 17329-87-2
• MDL Number: MFCD00031337
• PubChem SID: 160990236
• PubChem CID: 140220

CALCULATED PROPERTIES

• Acid pKa: 12.7944565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6882842
• LogD (pH = 7.4): 1.6882808
• Log P: 1.6882842
• Molar Refractivity: 51.9947 cm^3
• Polarizability: 19.04091 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%