2-chloro-N-(2-nitrophenyl)propanamide

• ChemBase ID: 27007
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: [N+](=O)(c1c(NC(=O)C(Cl)C)cccc1)[O-]
• Canonical SMILES: O=C(C(Cl)C)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9ClN2O3/c1-6(10)9(13)11-7-4-2-3-5-8(7)12(14)15/h2-6H,1H3,(H,11,13)
• InChIKey: RUGNNTYZTSTHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-nitrophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-nitrophenyl)propanamide
• Synonyms: 2-Chloro-N-(2-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD05263129
• PubChem SID: 160990314
• PubChem CID: 3850279

CALCULATED PROPERTIES

• Acid pKa: 11.149002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2570474
• LogD (pH = 7.4): 2.256975
• Log P: 2.2570484
• Molar Refractivity: 57.4928 cm^3
• Polarizability: 20.860327 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.138

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%