4-Methyl-3-nitrobenzyl chloride

Base Information

• Chemical Name: 4-Methyl-3-nitrobenzyl chloride
• CAS No.: 84540-59-0
• Molecular Formula: C8H8 Cl N O2
• Molecular Weight: 185.61
• Hs Code.: 2904909090
• European Community (EC) Number: 283-154-3
• DSSTox Substance ID: DTXSID60233534
• Nikkaji Number: J236.724F
• Wikidata: Q83115092
• Mol file: 84540-59-0.mol

Synonyms:4-Methyl-3-nitrobenzyl chloride;84540-59-0;4-(Chloromethyl)-1-methyl-2-nitrobenzene;4-(Chloromethyl)-2-nitrotoluene;Benzene, 4-(chloromethyl)-1-methyl-2-nitro-;4-Methyl-3-nitrobenzylchloride;3-nitro-4-methylbenzyl chloride;EINECS 283-154-3;SCHEMBL1492448;DLTKEOYTIZIUKD-UHFFFAOYSA-;DTXSID60233534;AMY28199;MFCD00044646;AKOS006230039;AKOS015889269;4-Methyl-3-nitrobenzyl chloride, 97%;4-chloromethyl-1-methyl-2-nitro-benzene;BS-42520;4-(Chloromethyl)-1-methyl-2-nitrobenzene #;CS-0077528;FT-0641969;EN300-175211;N12005;A856438

Chemical Property of 4-Methyl-3-nitrobenzyl chloride

Chemical Property:

• Vapor Pressure: 0.000218mmHg at 25°C
• Melting Point: 46 °C
• Refractive Index: n20/D 1.581(lit.)
• Boiling Point: 87 °C
• Flash Point: >230 °F
• PSA: 45.82000
• Density: 1.37 g/mL at 25 °C(lit.)
• LogP: 3.16520
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 185.0243562
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

98%Min ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: C
• Statements: 34-36/37
• Safety Statements: 26-27-36/37/39-45-28

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Methyl-3-nitrobenzyl chloride

There total 14 articles about 4-Methyl-3-nitrobenzyl chloride 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: 97.0%

(4-Methyl-3-nitro-phenyl)-methanol (40870-59-5) → 4-methyl-3-nitrobenzyl chloride (84540-59-0)

Guidance literature:

With thionyl chloride; In dichloromethane; at 80 ℃;

Reference yield:

4-methyl-benzaldehyde (104-87-0) → 4-methyl-3-nitrobenzyl chloride (84540-59-0)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) (nitration), (ii) NaBH₄

2: SOCl₂

With thionyl chloride;

DOI:10.1021/jo01052a007

Reference yield:

→ 4-methyl-3-nitrobenzyl chloride (84540-59-0)

Guidance literature:

With nitric acid; acetic anhydride; at 10 - 12 ℃;

upstream raw materials:

bis(2-chloromethyl)ether

1-methyl-2-nitrobenzene

chloromethyl methyl ether

(4-Methyl-3-nitro-phenyl)-methanol

Downstream raw materials:

2-nitroterephthalic acid

2,5-Dimethylaniline

C-Chloro-N-(4-methyl-3-nitro-benzyl)-N-phenyl-methanesulfonamide

1-(3-Nitro-4-methylbenzyl)piperidine

Refernces

• 1、 -. "NEW SUBSTITUTED CYANOINDOLINE DERIVATIVES AS NIK INHIBITORS". Page/Page column 298. . Retrieved 2017/08/20.