2-chloro-N-(2,4-dinitrophenyl)acetamide

• ChemBase ID: 229314
• Molecular Formular: C8H6ClN3O5
• Molecular Mass: 259.60334
• Monoisotopic Mass: 258.99959799
• SMILES: c1([N+](=O)[O-])cc([N+](=O)[O-])ccc1NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClN3O5/c9-4-8(13)10-6-2-1-5(11(14)15)3-7(6)12(16)17/h1-3H,4H2,(H,10,13)
• InChIKey: BJYSEWOCLXWPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4-dinitrophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,4-dinitrophenyl)acetamide
• Synonyms: 2-Chloro-N-(2,4-dinitro-phenyl)-acetamide

Database IDs

• CAS Number: 6271-08-5
• MDL Number: MFCD00195391
• PubChem SID: 164285224
• PubChem CID: 235715

CALCULATED PROPERTIES

• Acid pKa: 10.9157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6282668
• LogD (pH = 7.4): 1.6281425
• Log P: 1.6282684
• Molar Refractivity: 60.3236 cm^3
• Polarizability: 21.128307 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%