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

• ChemBase ID: 62571
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: [N+](=O)(c1cc(c(NC(=O)CCl)cc1)C)[O-]
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9ClN2O3/c1-6-4-7(12(14)15)2-3-8(6)11-9(13)5-10/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: SWSWELOJKQQJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methyl-4-nitrophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-4-nitrophenyl)acetamide
• Synonyms: 2-Chloro-N-(2-methyl-4-nitro-phenyl)-acetamide; 2-chloro-N-(2-methyl-4-nitrophenyl)acetamide

Database IDs

• CAS Number: 83473-10-3
• MDL Number: MFCD00031137
• PubChem SID: 162028310
• PubChem CID: 352298

CALCULATED PROPERTIES

• Acid pKa: 12.855244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2017055
• LogD (pH = 7.4): 2.201704
• Log P: 2.2017055
• Molar Refractivity: 58.0401 cm^3
• Polarizability: 20.786451 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.918

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%