N-(5-chloro-4-methyl-2-nitrophenyl)acetamide

• ChemBase ID: 39683
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: c1(c(cc(c(c1)NC(=O)C)[N+](=O)[O-])C)Cl
• Canonical SMILES: CC(=O)Nc1cc(Cl)c(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H9ClN2O3/c1-5-3-9(12(14)15)8(4-7(5)10)11-6(2)13/h3-4H,1-2H3,(H,11,13)
• InChIKey: KEELZFXRQAZCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-4-methyl-2-nitrophenyl)acetamide
• IUPAC Traditional name: N-(5-chloro-4-methyl-2-nitrophenyl)acetamide
• Synonyms: N-(5-Chloro-4-methyl-2-nitrophenyl)acetamide

Database IDs

• CAS Number: 7149-78-2
• MDL Number: MFCD00034545
• PubChem SID: 161002990
• PubChem CID: 251680

CALCULATED PROPERTIES

• Acid pKa: 11.709804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2684062
• LogD (pH = 7.4): 2.2683861
• Log P: 2.2684064
• Molar Refractivity: 58.0917 cm^3
• Polarizability: 20.836903 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105 °C; 104-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%