1,3,5-trinitrobenzene

• ChemBase ID: 125114
• Molecular Formular: C6H3N3O6
• Molecular Mass: 213.10452
• Monoisotopic Mass: 213.00218483
• SMILES: c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
• InChIKey: UATJOMSPNYCXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trinitrobenzene
• IUPAC Traditional name: trinitrobenzene
• Synonyms: sym-Trinitrobenzene; 1,3,5-Trinitrobenzene

Database IDs

• CAS Number: 99-35-4
• PubChem SID: 162219464
• PubChem CID: 7434
• Chemspider ID: 7156
• Wikipedia Title: 1,3,5-Trinitrobenzene

CALCULATED PROPERTIES

• Acid pKa: 16.226585
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7931983
• LogD (pH = 7.4): 1.7931983
• Log P: 1.7931983
• Molar Refractivity: 48.0321 cm^3
• Polarizability: 16.355501 Å^3
• Polar Surface Area: 137.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 330 mg/L in water
• Melting Point: 123.2°C
• Boiling Point: 315°C
• Density: 1.76 g/cm^3

Safety Information

• UN Number: 0388
• NFPA704:
  

  4

  2

  4