N-methyl-N,2,4,6-tetranitroaniline

• ChemBase ID: 129821
• Molecular Formular: C7H5N5O8
• Molecular Mass: 287.1433
• Monoisotopic Mass: 287.01381215
• SMILES: CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3
• InChIKey: AGUIVNYEYSCPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N,2,4,6-tetranitroaniline
• IUPAC Traditional name: tetryl
• Synonyms: nitramine; tetralite; tetril; Tetryl

Database IDs

• CAS Number: 479-45-8
• PubChem SID: 162224108
• PubChem CID: 10178
• Chemspider ID: 9770
• Unique Ingredient Identifier: GJ18911991
• Wikipedia Title: Tetryl

CALCULATED PROPERTIES

• Acid pKa: 15.9133625
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.378801
• LogD (pH = 7.4): 1.378801
• Log P: 1.378801
• Molar Refractivity: 63.5535 cm^3
• Polarizability: 21.426193 Å^3
• Polar Surface Area: 186.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: virtually insoluble in H₂O
• Apperance: Odorless yellow crystalline solid
• Melting Point: 129.5°C
• Boiling Point: Decomposes at 187 °C
• Density: 1.73 g/cm^3

Safety Information

• UN Number: 0208
• Explosive Velocity: 7,570 m/s, or 24,836 f/s
• Friction Sensitivity: Sensitive
• Shock Sensitivity: Sensitive
• RE Factor: 1.25