4-Nitro-M-xylene

Base Information

• Chemical Name: 4-Nitro-M-xylene
• CAS No.: 89-87-2
• Molecular Formula: C8H9NO2
• Molecular Weight: 151.165
• Hs Code.: H3)2C6H3NO2 MOL WT. 151.16
• European Community (EC) Number: 201-947-4
• NSC Number: 50661
• UN Number: 1665
• UNII: 7EM84EUE05
• DSSTox Substance ID: DTXSID2025135
• Nikkaji Number: J44.130I
• Wikidata: Q27268162
• ChEMBL ID: CHEMBL3182934
• Mol file: 89-87-2.mol

Synonyms:4-NITRO-M-XYLENE;89-87-2;2,4-Dimethyl-1-nitrobenzene;1,3-Dimethyl-4-nitrobenzene;Benzene, 2,4-dimethyl-1-nitro-;2,4-Dimethylnitrobenzene;4-Nitro-1,3-dimethylbenzene;m-Xylene, 4-nitro-;4-Nitro-1,3-xylene;1-Nitro-2,4-dimethylbenzene;NSC 50661;CCRIS 3120;EINECS 201-947-4;UNII-7EM84EUE05;7EM84EUE05;DTXSID2025135;NSC-50661;EC 201-947-4;DTXCID605135;CAS-89-87-2;2,4-dimethyl-1-nitro-benzene;4-nitro-m-xylen;4-nitro-m-xylol;NSC50661;MFCD00007169;2,4-dimethyinitrobenzene;2,4-Dimethy Nitrobenzene;Benzene,4-dimethyl-1-nitro-;SCHEMBL557939;2,4-Di Methyl Nitro Benzene;CHEMBL3182934;Tox21_202223;Tox21_303215;2,4-Dimethyl-1-nitrobenzene, 98%;AKOS015833322;AC-7422;LS-1902;DIMETHYL-4-NITROBENZENE, 1,3-;NCGC00091290-01;NCGC00091290-02;NCGC00091290-03;NCGC00257013-01;NCGC00259772-01;BS-18969;D0272;FT-0619241;D97739;EN300-105622;W-100354;Q27268162

Chemical Property of 4-Nitro-M-xylene

Chemical Property:

• Appearance/Colour: Light yellow to amber liquid
• Vapor Pressure: 0.0483mmHg at 25°C
• Melting Point: 7-9 °C(lit.)
• Refractive Index: n20/D 1.549(lit.)
• Boiling Point: 244.1 °C at 760 mmHg
• Flash Point: 107.2 °C
• PSA: 45.82000
• Density: 1.129 g/cm³
• LogP: 2.73480
• Storage Temp.: Store below +30°C.
• Water Solubility.: 133 mg/L (20 ºC)
• XLogP3: 2.7
• 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:

98% ^*data from raw suppliers

2,4-Dimethylnitrobenzene >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T
• Hazard Codes: Xn,T
• Statements: 22-20/21/22-36/37/38-23/24/25
• Safety Statements: 36/37-45-36/37/39-26-13

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 4-Nitro-M-xylene

There total 26 articles about 4-Nitro-M-xylene 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: 93.2%

2,6-dimethylnitrobenzene (81-20-9) → 2,4-dimethylnitrobenzene (89-87-2,156617-89-9,37551-97-6) + 7-methyl-2,1-benzisoxazole (107096-57-1)

Guidance literature:

With trifluorormethanesulfonic acid; at 110 ℃;

DOI:10.1039/P29900001681

Reference yield: 90.2%

m-xylene (108-38-3,104809-90-7) → 2,4-dimethylnitrobenzene (89-87-2,156617-89-9,37551-97-6)

Guidance literature:

With bismuth(III) nitrate; sulfuric acid; silica gel; at 25 ℃; for 0.0666667h;

DOI:10.1007/s11178-005-0372-y

Reference yield: 90.0%

2,6-dimethylnitrobenzene (81-20-9) → 2,4-dimethylnitrobenzene (89-87-2,156617-89-9,37551-97-6)

Guidance literature:

With trifluorormethanesulfonic acid; at 100 ℃;

DOI:10.1039/c39860001649

upstream raw materials:

5-nitro-2,4-dimethylaniline

m-xylene

2.5.6-Trimethoxycarbonyl-4-nitro-m-xylol

1,2,4,5-tetramethylbenzene

Downstream raw materials:

3-methyl-4-nitro-benzaldehyde

2-chloro-1,3-dimethyl-4-nitrobenzene

1-chloro-2,4-dimethyl-5-nitrobenzene

4-nitroisophthalic acid

Refernces

A new route to diastereonumerically pure cyclopropanes utilizing stabilized phosphorus ylides and γ-hydroxy enones derived from 1,2-dioxines: Mechanistic investigations and scope of reaction

10.1021/jo0002240

The research focuses on the development of a new chemical transformation for the synthesis of diversely functionalized cyclopropanes using 1,2-dioxines and stabilized phosphorus ylides as key precursors. The study involves a series of mechanistic investigations to understand the complex relationship between 1,2-dioxines, their isomeric γ-hydroxy enones, hemiacetals, and ketoepoxides, and how these can be utilized to construct cyclopropanes. The experiments include the reaction of 1,2-dioxines with various stabilized phosphorus ylides under different conditions, with the aim of elucidating the mechanism behind the formation of cyclopropanes and the influence of ylide basicity/nucleophilicity on the reaction outcomes. Analytical techniques such as NMR spectroscopy, IR spectroscopy, and X-ray crystallography were employed to characterize the reactants, intermediates, and products, as well as to determine the structure and relative stereochemistry of the synthesized cyclopropanes. The research also explores the effects of solvent, additives, and temperature on the reaction rates and product ratios, providing insights into the reaction mechanisms and the factors influencing the cyclopropanation process.

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