2-chloro-N-[(2-nitrophenyl)methyl]acetamide

• ChemBase ID: 260713
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: [N+](=O)(c1c(CNC(=O)CCl)cccc1)[O-]
• Canonical SMILES: ClCC(=O)NCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9ClN2O3/c10-5-9(13)11-6-7-3-1-2-4-8(7)12(14)15/h1-4H,5-6H2,(H,11,13)
• InChIKey: NNYYDXQBQQLMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2-nitrophenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2-nitrophenyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(2-nitrophenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD16153754
• PubChem SID: 164316623
• PubChem CID: 54592504

CALCULATED PROPERTIES

• Acid pKa: 12.010555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3951887
• LogD (pH = 7.4): 1.3951794
• Log P: 1.3951888
• Molar Refractivity: 56.0531 cm^3
• Polarizability: 20.865225 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.226

Product Information

• Purity: 95%