2-chloro-1,4-dinitrobenzene

• ChemBase ID: 796209
• Molecular Formular: C6H3ClN2O4
• Molecular Mass: 202.55202
• Monoisotopic Mass: 201.97813427
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClN2O4/c7-5-3-4(8(10)11)1-2-6(5)9(12)13/h1-3H
• InChIKey: OEZJLUBWUDVTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,4-dinitrobenzene
• IUPAC Traditional name: 2-chloro-1,4-dinitrobenzene
• Synonyms: 2-CHLORO-1,4-DINITROBENZENE

Database IDs

• CAS Number: 619-16-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.457259
• LogD (pH = 7.4): 2.457259
• Log P: 2.457259
• Molar Refractivity: 43.5038 cm^3
• Polarizability: 16.253643 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%