2,4,6-Trinitroaniline

Base Information

• Chemical Name: 2,4,6-Trinitroaniline
• CAS No.: 489-98-5
• Molecular Formula: C6H4 N4 O6
• Molecular Weight: 228.121
• European Community (EC) Number: 207-703-3
• NSC Number: 4860
• UN Number: 0153
• UNII: ZL7CZQ6FZC
• DSSTox Substance ID: DTXSID9074850
• Nikkaji Number: J6.040B
• Wikipedia: 2,4,6-Trinitroaniline
• Wikidata: Q414630
• Mol file: 489-98-5.mol

Synonyms:2,4,6-TRINITROANILINE;Picramide;489-98-5;Benzenamine, 2,4,6-trinitro-;Aniline, 2,4,6-trinitro-;ZL7CZQ6FZC;NSC 4860;NSC-4860;EINECS 207-703-3;UN0153;AI3-28913;MATB;2,6-Trinitroaniline;UNII-ZL7CZQ6FZC;Trinitroaniline or picramide;2,4,6-Trinitrobenzenamine;2,4,6-Trinitrophenylamine;SCHEMBL266593;C6H4N4O6;Benzenamine, 1,4,6-trinitro-;DTXSID9074850;1-Amino-2,4,6-trinitrobenzene;NSC4860;C6-H4-N4-O6;NA0153;FT-0648292;Q414630;Trinitroaniline or picramide [UN0153] [Explosive 1.1D]

Chemical Property of 2,4,6-Trinitroaniline

Chemical Property:

• Vapor Pressure: 1.05E-07mmHg at 25°C
• Melting Point: 193.5°C
• Refractive Index: 1.6700 (estimate)
• Boiling Point: 433.2°Cat760mmHg
• PKA: pK1:-10.23(+1) (25°C)
• Flash Point: 215.8°C
• PSA: 163.48000
• Density: 1.792g/cm³
• LogP: 3.14420
• Storage Temp.: -20°C
• Water Solubility.: 19.87mg/L(25 oC)
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 228.01308386
• Heavy Atom Count: 16
• Complexity: 293
• Transport DOT Label: Explosive 1.1D

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Dangerous, explodes by heat or shock.
• Hazard Codes: O,T
• Statements: 49-8-23/24/25-34
• Safety Statements: 53-17-23-36/37/39-45

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+](=O)[O-]

Technology Process of 2,4,6-Trinitroaniline

There total 90 articles about 2,4,6-Trinitroaniline 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: 93.0%

2,4,6-Trinitrophenol (88-89-1) → picramide (489-98-5)

Guidance literature:

With diammonium hydrogenphosphate; In sulfolane; at 25 - 175 ℃; for 22h; under 1034.32 Torr; Product distribution / selectivity;

Reference yield: 75.0%

2,4,6-trinitrochlorobenzene (88-88-0) → picramide (489-98-5)

Guidance literature:

With ammonia; In propan-1-ol; at 100 ℃; for 3h;

DOI:10.1016/j.ejmech.2007.03.035

Reference yield: 58.0%

4-nitro-aniline (100-01-6,104810-17-5) → picramide (489-98-5)

Guidance literature:

With sodium nitrate; sulfuric acid; at 0 - 5 ℃; for 3h;

upstream raw materials:

p-aminophenylarsonic acid

syn-benzaldehyde oxime

2,4,6-trinitrochlorobenzene

ethanol

Downstream raw materials:

N-picryl-phthalimide

1,2,3,5-tetranitrobenzene

Dipikrylamin

2-amino-3,5-dinitrophenylamine

Refernces

• 1、 Comba, María Betina,Libonatti, Bernardo,Mangione, María Inés,Spanevello, Rolando A.,Vázquez, Darián. "Insights into the synthesis of hexaaminobenzene hydrochloride: An entry to hexaazatriphenylenes". . . Retrieved 2022/01/22.
• 2、 Dou, Jin-Hu,Sun, Lei,Ge, Yicong,Li, Wenbin,Hendon, Christopher H.,Li, Ju,Gul, Sheraz,Yano, Junko,Stach, Eric A.,Dincǎ, Mircea. "Signature of metallic behavior in the metal-organic frameworks M3(hexaiminobenzene)2 (M = Ni, Cu)". supporting information. p. 13608 - 13611. Retrieved 2017/11/07.