Benzene, 1-methyl-4-(nitromethyl)-

Base Information

• Chemical Name: Benzene, 1-methyl-4-(nitromethyl)-
• CAS No.: 29559-27-1
• Molecular Formula: C8H9NO2
• Molecular Weight: 151.165
• Hs Code.: 2904209090
• DSSTox Substance ID: DTXSID20478404
• Nikkaji Number: J100.015B
• Wikidata: Q82311763
• Mol file: 29559-27-1.mol

Synonyms:29559-27-1;Benzene, 1-methyl-4-(nitromethyl)-;1-methyl-4-(nitromethyl)benzene;p-Tolylnitromethan;1-methyl-4-nitromethyl-benzene;SCHEMBL1036369;DTXSID20478404;EN300-1818978

Chemical Property of Benzene, 1-methyl-4-(nitromethyl)-

Chemical Property:

• Melting Point: 11.5°C
• Refractive Index: 1.5278
• Boiling Point: 243.17°C (estimate)
• PSA: 45.82000
• Density: 1.1234
• LogP: 2.29490
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 151.063328530
• Heavy Atom Count: 11
• Complexity: 134

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Benzene, 1-methyl-4-(nitromethyl)-

There total 27 articles about Benzene, 1-methyl-4-(nitromethyl)- 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: 72.0%

nitromethane (75-52-5) + para-bromotoluene (106-38-7) → 1-methyl-4-(nitromethyl)benzene (29559-27-1)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate; XPhos; at 60 ℃; Inert atmosphere; Molecular sieve;

DOI:10.1021/acs.orglett.7b00558

Reference yield: 62.0%

p-methylbenzaldehyde oxime (3235-02-7,3717-15-5,3717-16-6,140461-26-3,140461-27-4) → 1-methyl-4-(nitromethyl)benzene (29559-27-1) + p-Toluic acid (99-94-5)

Guidance literature:

With peracetic acid; sodium acetate; In acetic acid; at 90 - 97 ℃; for 0.5h;

DOI:10.1021/acs.oprd.8b00113

Reference yield: 59.0%

para-xylene (106-42-3) → 1-methyl-4-(nitromethyl)benzene (29559-27-1) + 4-Methylbenzyl alcohol (589-18-4) + 4-methyl-benzaldehyde (104-87-0)

Guidance literature:

With N-acetoxyphthalimide; nitric acid; at 90 ℃; for 5h;

DOI:10.1021/jo025632d

upstream raw materials:

para-xylene

1,4-dimethyl-c-4-nitrocyclohexa-2,5-dien-r-1-yl acetate

4-Methylbenzyl bromide

(4-methylphenyl)acetonitrile

Downstream raw materials:

Methyl-(3-p-tolyl-[1,2,4]oxadiazol-5-yl)-(3-p-tolyl-[1,2,4]oxadiazol-5-ylmethyl)-amine

phenyl-(5-phenyl-3-p-tolyl-isoxazol-4-yl)-methanone

5-phenyl-3-(p-tolyl)isoxazole

4-Methyl-N-(5-phenyl-3-p-tolyl-isoxazol-4-yl)-benzamide