s-Triaminotrinitrobenzene

Base Information

• Chemical Name: s-Triaminotrinitrobenzene
• CAS No.: 3058-38-6
• Deprecated CAS: 131640-68-1
• Molecular Formula: C6H6 N6 O6
• Molecular Weight: 258.15
• Hs Code.: 2921590010
• European Community (EC) Number: 221-297-5
• NSC Number: 243156
• UNII: CJP3UNX7Z7
• DSSTox Substance ID: DTXSID8062818
• Nikkaji Number: J205.367E
• Wikipedia: TATB
• Wikidata: Q420723
• Mol file: 3058-38-6.mol

Synonyms:1,3,5-triamino-2,4,6-trinitrobenzene;TATB cpd

Chemical Property of s-Triaminotrinitrobenzene

Chemical Property:

• Vapor Pressure: 1.69E-21mmHg at 25°C
• Melting Point: 324 °C (decomp)
• Boiling Point: 669.5°Cat760mmHg
• PKA: -5.80±0.10(Predicted)
• Flash Point: 358.7°C
• PSA: 215.52000
• Density: 1.958g/cm³
• LogP: 3.47100
• Storage Temp.: Refrigerator, under inert atmosphere
• XLogP3: 1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 0
• Exact Mass: 258.03488193
• Heavy Atom Count: 18
• Complexity: 297

Purity/Quality:

99.9% ^*data from raw suppliers

s-Triaminotrinitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Low toxicity by ingestion and inhalation. A mild eye irritant.
• Hazard Codes: Low toxicity by ingestion and inhalation. A mild eye irritant.

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Uses -> Explosives
• Canonical SMILES: C1(=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N
• Uses: Explosive compound. s-Triaminotrinitrobenzene is an explosive compound.

Technology Process of s-Triaminotrinitrobenzene

There total 41 articles about s-Triaminotrinitrobenzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.8%

picramide (489-98-5) → 2,4,6-triamino-1,3,5-trinitrobenzene (3058-38-6)

Guidance literature:

With 4-amino-1,2,4-triazole; sodium methylate; In methanol; at 25 - 60 ℃; for 21.5h; Product distribution / selectivity;

Reference yield: 99.6%

C30H27N9O12 → 2,4,6-triamino-1,3,5-trinitrobenzene (3058-38-6)

Guidance literature:

With hydrogenchloride; In water; dimethyl sulfoxide; at 80 ℃; for 6h; pH=1;

Reference yield: 99.5%

C27H18Cl3N9O9 → 2,4,6-triamino-1,3,5-trinitrobenzene (3058-38-6)

Guidance literature:

With sodium hydroxide; In water; dimethyl sulfoxide; at 65 ℃; for 8h; pH=13.5;

upstream raw materials:

1,3,5-trichloro-2,4,6-trinitrobenzene

2,3,4,5,6-pentanitroaniline 1,2-dichloroethane

1,3,5-trifluoro-2,4,6-trinitrobenzene

ammonia

Downstream raw materials:

N,N'-Diacetyl-2,4-diamino-1,3,5-trinitrobenzene

2,4,6-trinitro-1,3,5-triacetylaminobenzene

C₄₀H₃₈N₆O₂

C₄₄H₄₈N₈

Refernces

• 1、 . "Erratum: Hexaaminobenzene as a building block for a family of 2D coordination polymers (Journal of the American Chemical Society (2017) 139 (19-22) DOI: 10.1021/jacs.6b09889)". . p. 2119 - 2119. Retrieved 2017.
• 2、 Li, Chun,Shi, Lingling,Zhang, Lili,Chen, Peng,Zhu, Junwu,Wang, Xin,Fu, Yongsheng. "Ultrathin two-dimensional π-d conjugated coordination polymer Co3(hexaaminobenzene)2 nanosheets for highly efficient oxygen evolution". . p. 369 - 379. Retrieved 2020.
• 3、 -. "Novel preparation method of insensitive explosive TATB". Paragraph 0055; 0057; 0082; 0084; 0091-0092; 0097; 0106. . Retrieved 2020/12/10.