2-chloro-N-(4-chloro-3-nitrophenyl)acetamide

• ChemBase ID: 26944
• Molecular Formular: C8H6Cl2N2O3
• Molecular Mass: 249.05084
• Monoisotopic Mass: 247.97554742
• SMILES: [N+](=O)(c1cc(NC(=O)CCl)ccc1Cl)[O-]
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H6Cl2N2O3/c9-4-8(13)11-5-1-2-6(10)7(3-5)12(14)15/h1-3H,4H2,(H,11,13)
• InChIKey: ZIPYLYIONLWUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chloro-3-nitrophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-chloro-3-nitrophenyl)acetamide
• Synonyms: 2-Chloro-N-(4-chloro-3-nitrophenyl)acetamide

Database IDs

• CAS Number: 196935-03-2
• MDL Number: MFCD00157377
• PubChem SID: 160990251
• PubChem CID: 2060603

CALCULATED PROPERTIES

• Acid pKa: 12.953377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2923288
• LogD (pH = 7.4): 2.292327
• Log P: 2.2923288
• Molar Refractivity: 56.7995 cm^3
• Polarizability: 21.040615 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.672

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%