3-Methyl-4-nitrobenzyl bromide

Base Information

• Chemical Name: 3-Methyl-4-nitrobenzyl bromide
• CAS No.: 141281-38-1
• Molecular Formula: C8H8BrNO2
• Molecular Weight: 230.061
• Hs Code.: 2904909090
• European Community (EC) Number: 628-537-1
• DSSTox Substance ID: DTXSID10403386
• Wikidata: Q82207038
• Mol file: 141281-38-1.mol

Synonyms:3-Methyl-4-nitrobenzyl bromide;141281-38-1;4-(bromomethyl)-2-methyl-1-nitrobenzene;3-Methyl-4-nitrobenzyl bromide, 97%;3-METHYL-4-NITROBENZYL BROMIDE 97;3-methyl-4-nitrobenzylbromide;Benzene, 4-(bromomethyl)-2-methyl-1-nitro-;SCHEMBL508871;DTXSID10403386;WOUWGCLQOJPWHS-UHFFFAOYSA-N;MFCD04039920;AKOS015889343;FS-4122;FT-0759558;N12011;EN300-1894104;A856838;J-007474

Chemical Property of 3-Methyl-4-nitrobenzyl bromide

Chemical Property:

• Vapor Pressure: 0.00108mmHg at 25°C
• Melting Point: 46-48 °C (lit.)
• Refractive Index: 1.599
• Boiling Point: 310.7 °C at 760 mmHg
• Flash Point: 141.7 °C
• PSA: 45.82000
• Density: 1.564 g/cm³
• LogP: 3.32130
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 228.97384
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

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

3-Methyl-4-nitrobenzyl bromide 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)CBr)[N+](=O)[O-]

Technology Process of 3-Methyl-4-nitrobenzyl bromide

There total 2 articles about 3-Methyl-4-nitrobenzyl bromide 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: 93.0%

3-methyl-4-nitrobenzyl alcohol (80866-75-7) → 4-(bromomethyl)-2-methyl-1-nitrobenzene (141281-38-1)

Guidance literature:

With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 ℃; for 18h;

DOI:10.1021/jm00078a014

Reference yield:

3-methyl-4-nitrobenzoic acid (3113-71-1) → 4-(bromomethyl)-2-methyl-1-nitrobenzene (141281-38-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 99 percent / borane-dimethyl sulfide complex / tetrahydrofuran / 18 h / 0 °C

2: 93 percent / Ph₃P, CBr₄ / CH₂Cl₂ / 18 h / 0 °C

With carbon tetrabromide; dimethylsulfide borane complex; triphenylphosphine; In tetrahydrofuran; dichloromethane;

DOI:10.1021/jm00078a014

Reference yield: 97.0%

2-Amino-6-chloropurin (10310-21-1) + 4-(bromomethyl)-2-methyl-1-nitrobenzene (141281-38-1) → 6-chloro-9-(3-methyl-4-nitrobenzyl)-9H-purin-2-amine

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 50 ℃; for 21h;

upstream raw materials:

3-methyl-4-nitrobenzyl alcohol

3-methyl-4-nitrobenzoic acid

Downstream raw materials:

5,7-dimethyl-2-ethyl-3-<(3-methyl-4-nitrophenyl)methyl>-3H-imidazo<4,5-b>pyridine

3-methyl-4-nitrophenylpropionic acid

3-(3-Methyl-4-nitro-phenyl)-propionyl chloride

3-(4-Amino-3-methyl-phenyl)-N-(3,4-dimethoxy-benzyl)-N-methyl-propionamide

Refernces