2,4,6-Trinitrobenzyl alcohol

Base Information

• Chemical Name: 2,4,6-Trinitrobenzyl alcohol
• CAS No.: 24577-68-2
• Molecular Formula: C7H5N3O7
• Molecular Weight: 243.133
• Hs Code.: 2906299090
• European Community (EC) Number: 246-327-4
• DSSTox Substance ID: DTXSID50179316
• Nikkaji Number: J286.349I
• Wikidata: Q83049831
• Mol file: 24577-68-2.mol

Synonyms:2,4,6-Trinitrobenzyl alcohol;(2,4,6-Trinitrophenyl)methanol;24577-68-2;Benzenemethanol, 2,4,6-trinitro-;EINECS 246-327-4;Benzyl alcohol, 2,4,6-trinitro-;SCHEMBL8744302;DTXSID50179316;(2,4,6-Trinitrophenyl)methanol #;FT-0609823

Chemical Property of 2,4,6-Trinitrobenzyl alcohol

Chemical Property:

• Vapor Pressure: 2.81E-07mmHg at 25°C
• Refractive Index: 1.678
• Boiling Point: 498.29 °C at 760 mmHg
• PKA: 13.41±0.10(Predicted)
• Flash Point: 221.912 °C
• PSA: 157.69000
• Density: 1.752 g/cm³
• LogP: 2.47310
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 243.01274951
• Heavy Atom Count: 17
• Complexity: 306

Purity/Quality:

98%Min ^*data from raw suppliers

2,4,6-TRINITROBENZENEMETHANOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4,6-Trinitrobenzyl alcohol

There total 5 articles about 2,4,6-Trinitrobenzyl alcohol 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:

2,4,6-Trinitrotoluene (118-96-7) → 2,4,6-trinitrobenzyl alcohol (24577-68-2)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hypobromite / tetrahydrofuran; methanol; H₂O / 0.01 h / 0 - 5 °C

2: water / 8 h / Heating

With sodium hypobromide; water; In tetrahydrofuran; methanol; water; 1: Bromination / 2: Hydrolysis;

DOI:10.1016/S0045-6535(98)00518-9

Reference yield:

2,4,6-Trinitrotoluene (118-96-7) → 1,3,5-trinitrobenzene (99-35-4) + 2,4,6-trinitrobenzyl alcohol (24577-68-2) + 2,4,6-trinitrobenzyl bromide (7195-50-8)

Guidance literature:

With vanadium chloroperoxidase from Curvularia inaequalis; dihydrogen peroxide; sodium bromide; Sodium orthovanadate; In phosphate buffer; acetonitrile; at 25 ℃; pH=8; Further Variations:; Reagents; Product distribution; Kinetics;

DOI:10.1002/1615-4169(200212)344:10<1097::AID-ADSC1097>3.0.CO;2-S

Reference yield:

2,4,6-trinitrobenzyl bromide (7195-50-8) → 2,4,6-trinitrobenzyl alcohol (24577-68-2)

Guidance literature:

With water;

upstream raw materials:

2,4,6-trinitrobenzyl bromide

water

2,4,6-Trinitrotoluene

Downstream raw materials:

2,4,6-Trinitrobenzyl chloride

nitric acid-(2,4,6-trinitro-benzyl ester)

2,4,6-trinitrobenzyl bromide

N-Pentafluorosulfanyl-N-nitro-2,4,6-trinitrobenzyl carbamate

Refernces

• 1、 Munir, Inmar Z.,Hu, Shanghui,Dordick, Jonathan S.. "Chemoenzymatic Synthesis of Trinitrobenzyl Halides as an Alternative Approach to Hexanitrostilbene". . p. 1097 - 1102. Retrieved 2007/10/03.