1,3,5-trichloro-2,4-dinitrobenzene

• ChemBase ID: 85589
• Molecular Formular: C6HCl3N2O4
• Molecular Mass: 271.44214
• Monoisotopic Mass: 269.90018956
• SMILES: [N+](=O)(c1c(c(c(cc1Cl)Cl)[N+](=O)[O-])Cl)[O-]
• Canonical SMILES: Clc1c([N+](=O)[O-])c(Cl)cc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C6HCl3N2O4/c7-2-1-3(8)6(11(14)15)4(9)5(2)10(12)13/h1H
• InChIKey: BPMOJGOPWSCNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trichloro-2,4-dinitrobenzene
• IUPAC Traditional name: benzene, dinitrotrichloro-
• Synonyms: 1,3-DINITRO-2,4,6-TRICHLOROBENZENE; 1,3,5-trichloro-2,4-dinitrobenzene

Database IDs

• CAS Number: 6284-83-9
• EC Number: 228-510-0
• MDL Number: MFCD00024188
• PubChem SID: 162072705
• PubChem CID: 22696

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6653483
• LogD (pH = 7.4): 3.6653483
• Log P: 3.6653483
• Molar Refractivity: 55.1218 cm^3
• Polarizability: 20.35735 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208755

MP Biomedicals Rare Chemical collection