1,3-dimethyl-2,4-dinitrobenzene

• ChemBase ID: 58461
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1cc(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C8H8N2O4/c1-5-3-4-7(9(11)12)6(2)8(5)10(13)14/h3-4H,1-2H3
• InChIKey: XUUSVHGZGPBZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dinitrobenzene
• IUPAC Traditional name: 1,3-dimethyl-2,4-dinitrobenzene
• Synonyms: 1,3-Dimethyl-2,4-dinitrobenzene

Database IDs

• MDL Number: MFCD00051017
• PubChem SID: 162063224
• PubChem CID: 69042

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8800569
• LogD (pH = 7.4): 2.8800569
• Log P: 2.8800569
• Molar Refractivity: 50.7898 cm^3
• Polarizability: 17.717037 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false