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

• ChemBase ID: 108018
• Molecular Formular: C6HCl3N2O4
• Molecular Mass: 271.44214
• Monoisotopic Mass: 269.90018956
• SMILES: [O-][N+](=O)c1c(Cl)c(c(Cl)c(Cl)c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6HCl3N2O4/c7-2-1-3(10(12)13)5(9)6(4(2)8)11(14)15/h1H
• InChIKey: OFMRACCIIIDSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2678-21-9
• PubChem SID: 162093558
• PubChem CID: 17584

CALCULATED PROPERTIES

• Acid pKa: 19.15875
• 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: 20.347345 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CZ7890000

DETAILS

MP Biomedicals - 05205760

MP Biomedicals Rare Chemical collection