2,4,6-Trinitrobenzoyl chloride

Base Information

• Chemical Name: 2,4,6-Trinitrobenzoyl chloride
• CAS No.: 7500-86-9
• Molecular Formula: C7H2ClN3O7
• Molecular Weight: 275.562
• NSC Number: 408026
• UNII: 3YQ5NP3QUV
• DSSTox Substance ID: DTXSID60225959
• Nikkaji Number: J41.856K
• Wikidata: Q83105165
• Mol file: 7500-86-9.mol

Synonyms:2,4,6-Trinitrobenzoyl chloride;7500-86-9;Trinitrobenzoyl chloride (VAN);BENZOYL CHLORIDE, 2,4,6-TRINITRO-;3YQ5NP3QUV;NSC 408026;BRN 1916188;AI3-19900;NSC-408026;4-09-00-01363 (Beilstein Handbook Reference);UNII-3YQ5NP3QUV;C7H2ClN3O7;2,6-Trinitrobenzoyl chloride;WLN: WNR BVG CNW ENW;2,4,6-Trinitrobenzoylchloride;SCHEMBL3327506;C7-H2-Cl-N3-O7;Benzoyl chloride,4,6-trinitro-;DTXSID60225959;NSC408026;LS-42615

Chemical Property of 2,4,6-Trinitrobenzoyl chloride

Chemical Property:

• Vapor Pressure: 1.56E-06mmHg at 25°C
• Boiling Point: 397.7°Cat760mmHg
• Flash Point: 194.3°C
• PSA: 154.53000
• Density: 1.82g/cm³
• LogP: 3.35980
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 274.9581271
• Heavy Atom Count: 18
• Complexity: 373

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)Cl)[N+](=O)[O-])[N+](=O)[O-]

Technology Process of 2,4,6-Trinitrobenzoyl chloride

There total 3 articles about 2,4,6-Trinitrobenzoyl chloride 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: 90.0%

2,4,6-trinitrobenzoic acid (129-66-8) → 2,4,6-trinitrobenzoyl chloride (7500-86-9)

Guidance literature:

With thionyl chloride; In 1,2-dichloro-ethane; N,N-dimethyl-formamide; at 20 - 70 ℃; for 3h;

DOI:10.1021/jo000479d

Reference yield:

2,4,6-Trinitrotoluene (118-96-7) → 2,4,6-trinitrobenzoyl chloride (7500-86-9)

Guidance literature:

Multi-step reaction with 2 steps

1: nitric acid; concentrated sulfuric acid / 150 - 200 °C

2: POCl₃; PCl₅

With phosphorus pentachloride; sulfuric acid; nitric acid; trichlorophosphate;

Reference yield:

2,4,6-trinitrobenzoic acid (129-66-8) → 2,4,6-trinitrobenzoyl chloride (7500-86-9) + 2,4,6-trinitro-benzoic acid-anhydride

Guidance literature:

With phosphorus pentachloride; trichlorophosphate;

upstream raw materials:

2,4,6-trinitrobenzoic acid

2,4,6-Trinitrotoluene

Downstream raw materials:

methyl 2,4,6-trinitrobenzoate

2,4,6-trinitro-benzoic acid octyl ester

2,4,6-trinitro-benzoic acid ethyl ester

2,4,6-Trinitrobenzamide