4-Methyl-3-nitrobenzyl alcohol

Base Information

• Chemical Name: 4-Methyl-3-nitrobenzyl alcohol
• CAS No.: 40870-59-5
• Molecular Formula: C8H9NO3
• Molecular Weight: 167.164
• Hs Code.: 2906299090
• European Community (EC) Number: 255-120-8
• DSSTox Substance ID: DTXSID80193843
• Nikkaji Number: J149.929G
• Wikidata: Q83066569
• Mol file: 40870-59-5.mol

Synonyms:4-Methyl-3-nitrobenzyl alcohol;40870-59-5;(4-Methyl-3-nitrophenyl)methanol;Benzenemethanol, 4-methyl-3-nitro-;EINECS 255-120-8;Benzenemethanol,4-methyl-3-nitro-;SCHEMBL715634;4-Methyl-3-nitro benzylalcohol;DTXSID80193843;AMY28198;(4-Methyl-3-nitro-phenyl)-methanol;(4-Methyl-3-nitrophenyl)methanol #;MFCD00007177;AKOS009158782;AKOS015913702;4-Methyl-3-nitrobenzyl alcohol, 99%;s10877;AS-60807;CS-0061176;FT-0639677;M2916;EN300-156563;2-([(4-BROMOPHENYL)SULFONYL]AMINO)ACETICACID

Chemical Property of 4-Methyl-3-nitrobenzyl alcohol

Chemical Property:

• Vapor Pressure: 0.000136mmHg at 25°C
• Melting Point: 39-41 °C(lit.)
• Refractive Index: 1.585
• Boiling Point: 320 °C at 760 mmHg
• PKA: 13.83±0.10(Predicted)
• Flash Point: 143.9 °C
• PSA: 66.05000
• Density: 1.272 g/cm³
• LogP: 1.91870
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 1.2
• 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:

98%,99%, ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)CO)[N+](=O)[O-]
• Uses: 4-Methyl-3-nitrobenzyl alcohol may be used in chemical synthesis.

Technology Process of 4-Methyl-3-nitrobenzyl alcohol

There total 3 articles about 4-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: 84.0%

4-methyl-3-nitrobenzaldehyde (31680-07-6) → (4-Methyl-3-nitro-phenyl)-methanol (40870-59-5)

Guidance literature:

With methanol; sodium tetrahydroborate; at 20 ℃; for 3h;

Reference yield:

4-methyl-3-nitrobenzoyl chloride (10397-30-5) → (4-Methyl-3-nitro-phenyl)-methanol (40870-59-5)

Guidance literature:

With sodium tetrahydroborate; water; In 1,4-dioxane; Cooling with ice; Reflux;

Reference yield:

4-methyl-benzaldehyde (104-87-0) → (4-Methyl-3-nitro-phenyl)-methanol (40870-59-5)

Guidance literature:

Multistep reaction; (i) (nitration), (ii) NaBH₄;

DOI:10.1021/jo01052a007

upstream raw materials:

4-methyl-3-nitrobenzaldehyde

4-methyl-benzaldehyde

4-methyl-3-nitrobenzoyl chloride

Downstream raw materials:

4-bromomethyl-1-methyl-2-nitro-benzene

(4-methyl-3-nitrobenzyl)(phenyl)sulfane

5-(Tetra-O-acetyl-β-glucopyranosyloxymethyl)-2-methyl-1-nitrobenzene

5-(2-Piperidino-ethyl)-2-methyl-1H-indole-3-carboxylic acid 3-nitro-4-methyl-benzyl ester

Refernces

• 1、 Li, Yang,Li, Yu-Nong,Zheng, Jian-wei,Dong, Xiao-yun,Guo, Rong-xiu,Wang, Yi-ming,Hu, Ze-nan,Ai, Yongjian,Liang, Qionglin,Sun, Hong-bin. "Metal–Organic Framework-Encapsulated CoCu Nanoparticles for the Selective Transfer Hydrogenation of Nitrobenzaldehydes: Engineering Active Armor by the Half-Way Injection Method". supporting information. p. 1080 - 1087. Retrieved 2020/12/18.