trinitrobenzene-1,3,5-triamine

• ChemBase ID: 129711
• Molecular Formular: C6H6N6O6
• Molecular Mass: 258.14844
• Monoisotopic Mass: 258.03488194
• SMILES: c1(c(c(c(c(c1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N
• Canonical SMILES: Nc1c([N+](=O)[O-])c(N)c(c(c1[N+](=O)[O-])N)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2
• InChIKey: JDFUJAMTCCQARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trinitrobenzene-1,3,5-triamine
• IUPAC Traditional name: TATB
• Synonyms: TATB; 1,3,5-Triamino-2,4,6-trinitrobenzene; sym-Triaminotrinitrobenzene; 2,4,6-Trinitro-1,3,5-benzenetriamine; EDC 35; NSC 243156; RX 03GO; TATB; s-Triaminotrinitrobenzene

Database IDs

• CAS Number: 3058-38-6
• PubChem SID: 162224000
• PubChem CID: 18286
• Chemspider ID: 17272
• Wikipedia Title: TATB

CALCULATED PROPERTIES

• Acid pKa: 9.882273
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 3.2064035
• LogD (pH = 7.4): 3.2050767
• Log P: 3.2064204
• Molar Refractivity: 62.1333 cm^3
• Polarizability: 19.90765 Å^3
• Polar Surface Area: 215.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Yellow or brown powdered crystals (rhombohedral); Yellow Solid
• Melting Point: 350°C
• Density: 1.93 g/cm^3

Safety Information

• Explosive Velocity: 7350 m/s
• Friction Sensitivity: Insensitive
• Shock Sensitivity: Insensitive

DETAILS

Toronto Research Chemicals - T767260

Explosive compound.