2-Methyl-3-nitrobenzyl alcohol

Base Information

• Chemical Name: 2-Methyl-3-nitrobenzyl alcohol
• CAS No.: 23876-13-3
• Molecular Formula: C8H9NO3
• Molecular Weight: 167.164
• Hs Code.: 2906290090
• European Community (EC) Number: 245-923-1
• UNII: 1EX8SC1ETW
• DSSTox Substance ID: DTXSID20178578
• Nikkaji Number: J149.926B
• Wikidata: Q72493524
• Mol file: 23876-13-3.mol

Synonyms:2-Methyl-3-nitrobenzyl alcohol;23876-13-3;(2-Methyl-3-nitrophenyl)methanol;2-Methyl-3-nitrobenzylalcohol;Benzenemethanol, 2-methyl-3-nitro-;1EX8SC1ETW;EINECS 245-923-1;2-methyl-3-nitroBenzenemethanol;(2-methyl-3-nitro-phenyl)-methanol;UNII-1EX8SC1ETW;SCHEMBL715298;2-methyl-3-nitrophenylmethanol;2-Methyl-3-nitro benzylalcohol;DAlc2-H_000050;2-Methyl-3-nitro benzyl alcohol;DTXSID20178578;(2-Methyl-3-nitrophenyl)methanol #;MFCD00007166;AKOS009156888;2-Methyl-3-nitrobenzyl alcohol, 99%;3-hydroxymethyl-2-methyl-1-nitrobenzene;AS-17900;AM20030418;CS-0097438;FT-0638363;EN300-98933;A816957;J-015255

Chemical Property of 2-Methyl-3-nitrobenzyl alcohol

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.000109mmHg at 25°C
• Melting Point: 69-73 °C(lit.)
• Refractive Index: 1.585
• Boiling Point: 323.2 °C at 760 mmHg
• PKA: 13.83±0.10(Predicted)
• Flash Point: 145.5 °C
• PSA: 66.05000
• Density: 1.272 g/cm³
• LogP: 1.91870
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 167.058243149
• Heavy Atom Count: 12
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

2-Methyl-3-nitrobenzyl alcohol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC=C1[N+](=O)[O-])CO
• Uses: 2-Methyl-3-nitrobenzyl alcohol was used to prepare 2-methyl-3-nitrobenzyl cyanide. It was also used in the synthesis of 20-membered macrocyclic thiodepsipeptide.

Technology Process of 2-Methyl-3-nitrobenzyl alcohol

There total 12 articles about 2-Methyl-3-nitrobenzyl 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: 100.0%

2-methyl-3-nitrophenylmethyl acetate (89929-95-3) → (2-methyl-3-nitrophenyl)methanol (23876-13-3)

Guidance literature:

With trimethyltin hydroxide; In 1,2-dichloro-ethane; at 80 ℃; for 2h;

DOI:10.1002/anie.200462207

Reference yield: 100.0%

2-methyl-3-nitrobenzic acid (1975-50-4) → (2-methyl-3-nitrophenyl)methanol (23876-13-3)

Guidance literature:

With borane; In tetrahydrofuran;

DOI:10.1021/jm00148a028

Reference yield:

2,3-dimethylnitrobenzene (83-41-0) → 2-methyl-3-nitrobenzic acid (1975-50-4) + (2-methyl-3-nitrophenyl)methanol (23876-13-3) + 3-formyl-2-methyl-1-nitrobenzene (23876-12-2)

Guidance literature:

2,3-dimethylnitrobenzene; With C₈₈H₆₄CrMnN₁₆O; cobalt isooctanoate; oxygen; 4-methyl-2-hydroxy-1(H)-isoindole-1,3-dione; at 100 ℃; under 750.075 Torr;

With water; at 50 ℃; under 750.075 Torr;

upstream raw materials:

3-amino-2-methylbenzyl alcohol

2-methyl-3-nitrobenzic acid

3-formyl-2-methyl-1-nitrobenzene

2-methyl-3-nitrobenzoyl chloride

Downstream raw materials:

1-chloromethyl-2-methyl-3-nitro-benzene

3-nitro-2-methylphenylacetonitrile

6-nitro-2-(2-tetrahydropyranyloxy)methyltoluene

2-(methoxyethoxymethyloxy)methyl-6-nitrotoluene

Refernces

• 1、 Ragusa, Giulio,Gómez-Ca?as, María,Morales, Paula,Hurst, Dow P.,Deligia, Francesco,Pazos, Ruth,Pinna, Gerard A.,Fernández-Ruiz, Javier,Goya, Pilar,Reggio, Patricia H.,Jagerovic, Nadine,García-Arencibia, Moisés,Murineddu, Gabriele. "Synthesis, pharmacological evaluation and docking studies of pyrrole structure-based CB2 receptor antagonists". . p. 651 - 667. Retrieved 2015/08/04.
• 2、 -. "TETRAZOLINONE COMPOUND AND APPLICATIONS THEREOF". Paragraph 0808; 0809. . Retrieved 2015/11/24.