2,4,6-Trinitro-m-cresol

Base Information

• Chemical Name: 2,4,6-Trinitro-m-cresol
• CAS No.: 602-99-3
• Molecular Formula: C7H5N3O7
• Molecular Weight: 243.133
• European Community (EC) Number: 210-027-1
• NSC Number: 3182
• UN Number: 0216
• DSSTox Substance ID: DTXSID0075285
• Nikkaji Number: J55.424C
• Wikidata: Q19833924
• Mol file: 602-99-3.mol

Synonyms:2,4,6-Trinitro-m-cresol;Cresylite;Trinitro-m-cresol;Picric acid, methyl-;Trinitro-m-cresolic acid;Picric acid, 3-methyl-;3-methyl-2,4,6-trinitrophenol;Trinitro-meta-cresol;602-99-3;Phenol, 3-methyl-2,4,6-trinitro-;m-Cresol, 2,4,6-trinitro-;2,4,6-Trinitro-3-methylphenol;NSC 3182;3-Methyl-2,4,6-trinitro-phenol;EINECS 210-027-1;UN0216;AI3-15427;Methylpicric acid;3-Methylpicric acid;2,6-Trinitro-m-cresol;m-Cresol,4,6-trinitro-;2,6-Trinitro-3-methylphenol;C7H5N3O7;SCHEMBL2224314;DTXSID0075285;HSDB 8403;NSC3182;WLN: WNR BQ D1 CNW ENW;NSC-3182;Fenol, 3-metil-2,4,6-trinitro-;NA0216;UN 0216;FT-0700543;Trinitro-meta-cresol [UN0216] [Explosive 1.1D];Q19833924

Chemical Property of 2,4,6-Trinitro-m-cresol

Chemical Property:

• Vapor Pressure: 0.000164mmHg at 25°C
• Melting Point: 109.5°C
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 320.9°C at 760 mmHg
• PKA: 1.16±0.10(Predicted)
• Flash Point: 139.1°C
• PSA: 157.69000
• Density: 1.74g/cm³
• LogP: 2.99480
• Water Solubility.: 2.431g/L(25 oC)
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 243.01274951
• Heavy Atom Count: 17
• Complexity: 343
• Transport DOT Label: Explosive 1.1D

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s): E,Xn
• Hazard Codes: E,Xn
• Statements: 2-4-20/21/22
• Safety Statements: 35

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]
• Uses: Bursting charges and other high explosive uses.

Technology Process of 2,4,6-Trinitro-m-cresol

There total 35 articles about 2,4,6-Trinitro-m-cresol 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: 68.0%

4-bromo-3-methylanisole (27060-75-9) → 3-methyl-2,4,6-trinitrophenol (602-99-3) + 1-bromo-4-methoxy-2-methyl-5-nitro-benzene (89978-56-3) + 1-bromo-4-methoxy-2-methyl-3-nitro-benzene (85598-13-6)

Guidance literature:

With nitric acid; acetic anhydride; at 0 ℃; for 1h; regioselective reaction;

DOI:10.1002/jhet.512

Reference yield:

toluene (108-88-3,15644-74-3,16713-13-6) → 2,6-dinitro-p-cresol (609-93-8) + 3-methyl-2,4,6-trinitrophenol (602-99-3)

Guidance literature:

Reference yield:

2-nitrosotoluene (611-23-4) → 3-methyl-2,4,6-trinitrophenol (602-99-3)

Guidance literature:

With cis-nitrous acid; at 95 ℃;

DOI:10.1021/ja01196a011

upstream raw materials:

2-nitrosotoluene

2,6-dinitrothymol

4-amino-2-methylbenzenesulphonic acid

2-hydroxy-p-toluic acid

Downstream raw materials:

6-diaza-3-methyl-2,4-dinitrophenolate

1-chloro-3-methyl-2,4,6-trinitrobenzene

acetic acid-(3-methyl-2,4,6-trinitro-phenyl ester)

3-methylphenyl (2,4,6-trinitrophenyl)amine

Refernces

• 1、 Nakajima,Kinoshita,Shibata. "Studies on the structure of itaconitin. IV. The reactions of itaconitin and anhydroitaconitin.". . p. 58 - 64. Retrieved 2007/10/06.