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

• ChemBase ID: 26942
• Molecular Formular: C8H6Cl2N2O3
• Molecular Mass: 249.05084
• Monoisotopic Mass: 247.97554742
• SMILES: [N+](=O)(c1cc(NC(=O)CCl)c(cc1)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(NC(=O)CCl)c(cc1)Cl
• InChI: InChI=1S/C8H6Cl2N2O3/c9-4-8(13)11-7-3-5(12(14)15)1-2-6(7)10/h1-3H,4H2,(H,11,13)
• InChIKey: ORRONSFAPOXMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108086-37-9
• MDL Number: MFCD01357758
• PubChem SID: 160990249
• PubChem CID: 1987767

CALCULATED PROPERTIES

• Acid pKa: 11.883587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2923286
• LogD (pH = 7.4): 2.292309
• Log P: 2.2923288
• Molar Refractivity: 56.7995 cm^3
• Polarizability: 21.0279 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.022

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%