2,4,6-trinitroaniline

• ChemBase ID: 125217
• Molecular Formular: C6H4N4O6
• Molecular Mass: 228.11916
• Monoisotopic Mass: 228.01308387
• SMILES: c1c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2
• InChIKey: IAHOUQOWMXVMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trinitroaniline
• IUPAC Traditional name: 2,4,6-trinitroaniline
• Synonyms: Picramide; 2,4,6-Trinitroaniline

Database IDs

• CAS Number: 489-98-5
• PubChem SID: 162219567
• PubChem CID: 10271
• Chemspider ID: 9852
• Wikipedia Title: 2,4,6-Trinitroaniline

CALCULATED PROPERTIES

• Acid pKa: 10.264206
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2642653
• LogD (pH = 7.4): 2.2637146
• Log P: 2.2642725
• Molar Refractivity: 52.7325 cm^3
• Polarizability: 17.539394 Å^3
• Polar Surface Area: 163.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Apperance: yellow/orange/red powder
• Melting Point: 188 °C
• Boiling Point: explodes before boiling
• Flash Point: unknown
• Auto Ignition Point: unknown
• Density: 1.8 g/cm^3

Safety Information

• Main Hazard: instantaneous explosion
• Explosive Velocity: 7,300 m/s
• Friction Sensitivity: unknown
• Shock Sensitivity: unknown