trinitromethane

• ChemBase ID: 130019
• Molecular Formular: CHN3O6
• Molecular Mass: 151.03514
• Monoisotopic Mass: 150.98653477
• SMILES: C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C([N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H
• InChIKey: LZGVDNRJCGPNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trinitromethane
• IUPAC Traditional name: trinitromethane
• Synonyms: Nitroform; Trinitromethane

Database IDs

• CAS Number: 517-25-9
• EC Number: 208-236-8
• PubChem SID: 162224305
• PubChem CID: 10602
• Chemspider ID: 10157
• Wikipedia Title: Trinitromethane

CALCULATED PROPERTIES

• Acid pKa: 1.094176
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.2590063
• LogD (pH = 7.4): -3.3498752
• Log P: 0.4283972
• Molar Refractivity: 24.0637 cm^3
• Polarizability: 9.15386 Å^3
• Polar Surface Area: 137.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 44g/100ml at 20 °C in water
• Apperance: Pale yellow crystals
• Melting Point: 15°C
• Density: 1.469 g/cm^3
• pKa: 0.25 (see text)

Safety Information

• Main Hazard: Oxidant, Explosive (esp. in contact with metals), Corrosive.
• NFPA704:
  

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