1,4-Dimethyl-2-nitrobenzene

Base Information

• Chemical Name: 1,4-Dimethyl-2-nitrobenzene
• CAS No.: 89-58-7
• Deprecated CAS: 35254-68-3
• Molecular Formula: C8H9 N O2
• Molecular Weight: 151.165
• Hs Code.: 29042090
• European Community (EC) Number: 201-920-7
• NSC Number: 5591
• UN Number: 1665
• UNII: H2AU67681F
• DSSTox Substance ID: DTXSID2025137
• Nikkaji Number: J95.097A
• Wikidata: Q27279552
• ChEMBL ID: CHEMBL1527339
• Mol file: 89-58-7.mol

Synonyms:1,4-DIMETHYL-2-NITROBENZENE;89-58-7;2,5-Dimethylnitrobenzene;2-Nitro-p-xylene;2-Nitro-4-xylene;Nitro-p-xylene;Benzene, 1,4-dimethyl-2-nitro-;p-Xylene, 2-nitro-;2-Nitro-1,4-dimethylbenzene;2,5-Dimethyl-1-nitrobenzene;1,4-dimethyl-2-nitro-benzene;NSC 5591;CCRIS 3122;2-Nitro-para-xylene;EINECS 201-920-7;1-Nitro-2,5-dimethylbenzene;AI3-23208;DTXSID2025137;H2AU67681F;NSC-5591;EC 201-920-7;nitro p-xylene;Nitro-p-xylol;2-nitro-p-xylen;NSC5591;2,5-Dimethyl nitrobenzene;MLS001050096;Benzene,4-dimethyl-2-nitro-;SCHEMBL171914;UNII-H2AU67681F;DTXCID405137;SCHEMBL8367112;1,4-DIMETHYLNITROBENZENE;CHEMBL1527339;BSFHJMGROOFSRA-UHFFFAOYSA-;Tox21_200372;MFCD00024284;AKOS006227606;CS-W021287;GS-3282;LS-1895;CAS-89-58-7;DIMETHYL-2-NITROBENZENE, 1,4-;NCGC00090907-01;NCGC00090907-02;NCGC00257926-01;AC-11736;AM804502;SMR001216529;D1105;FT-0610469;EN300-102019;A843240;Q27279552

Chemical Property of 1,4-Dimethyl-2-nitrobenzene

Chemical Property:

• Appearance/Colour: pale yellow liquid
• Vapor Pressure: 0.0586mmHg at 25°C
• Melting Point: -25°C
• Refractive Index: 1.5400-1.5440
• Boiling Point: 121°C 13mm
• Flash Point: 100 °C
• PSA: 45.82000
• Density: 1.129 g/cm³
• LogP: 2.73480
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 151.063328530
• Heavy Atom Count: 11
• Complexity: 153
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

2,5-Dimethylnitrobenzene ^*data from reagent suppliers

Safty Information:

• Statements: 36/37-39/23/24/25
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,4-Dimethyl-2-nitrobenzene

There total 26 articles about 1,4-Dimethyl-2-nitrobenzene 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%

para-xylene (106-42-3) → mononitro-p-xylene (89-58-7)

Guidance literature:

With zeolite ZSM-5-60; Nitrogen dioxide;

Reference yield: 90.0%

(E)-1,4-dimethyl-4-nitrocyclohexa-2,5-dienyl acetate (54874-32-7) → 4-Methylbenzyl alcohol (589-18-4) + mononitro-p-xylene (89-58-7) + p-methylbenzyl alcohol acetate (2216-45-7) + 4-methyl-benzaldehyde (104-87-0)

Guidance literature:

With sulfuric acid; at 25 ℃; Product distribution; reagents ratio; deuterium isotope effect;

DOI:10.1021/ja00398a031

Reference yield: 70.0%

2-chloro-1,4-dimethyl-benzene (95-72-7) → mononitro-p-xylene (89-58-7)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; t-BuBrettPhos; tris(3,5-dioxaheptyl)amine; sodium nitrite; In tert-butyl alcohol; at 130 ℃; for 24h; regioselective reaction;

DOI:10.1021/ja905768k

upstream raw materials:

para-xylene

4-nitro-2,5-xylidine

methanol

(E)-1,4-dimethyl-4-nitrocyclohexa-2,5-dien-1-ol

Downstream raw materials:

N-(2,5-Dimethyl-phenyl)-imidophosphorsaeure-triethylester

(2,5-Dimethyl-phenyl)-phosphoramidic acid diethyl ester

ethyl 2,5-dimethylphenylcarbamate

2,5-dimethyl-4-nitro-benzenesulfonic acid

Refernces

• 1、 -. "Method and device for preparing methylnitro-benzene by channelization". Paragraph 0053; 0054; 0055. . Retrieved 2019/02/04.
• 2、 Yan, Jingjing,MacDonald, John C.,Maag, Alex R.,Coudert, Fran?ois-Xavier,Burdette, Shawn C.. "MOF Decomposition and Introduction of Repairable Defects Using a Photodegradable Strut". . p. 8393 - 8400. Retrieved 2019/05/28.