52414-95-6

Basic information

• Product Name: 1,2,3-TRIMETHYL-5-NITRO-BENZENE
• Synonyms: 1,2,3-TRIMETHYL-5-NITRO-BENZENE;1-NITRO-3,4,5-TRIMETHYLBENZENE
• CAS NO: 52414-95-6
• Molecular Formula: C₉H₁₁NO₂
• Molecular Weight: 165.191
• Mol File: 52414-95-6.mol
• Article Data: 4

Chemical Properties

• Melting Point: 69-71 °C
• Boiling Point: 285.9°Cat760mmHg
• Flash Point: 131°C
• Appearance: /
• Density: 1.1g/cm³
• Vapor Pressure: 0.00469mmHg at 25°C
• Refractive Index: 1.542
• Storage Temp.: 2-8°C
• CAS DataBase Reference: 1,2,3-TRIMETHYL-5-NITRO-BENZENE(CAS DataBase Reference)
• NIST Chemistry Reference: 1,2,3-TRIMETHYL-5-NITRO-BENZENE(52414-95-6)
• EPA Substance Registry System: 1,2,3-TRIMETHYL-5-NITRO-BENZENE(52414-95-6)

Safety Data

• Hazardous Substances Data: 52414-95-6(Hazardous Substances Data)

Usage

Description

1,2,3-Trimethyl-5-nitro-benzene, a nitroaromatic compound with the molecular formula C9H11NO2, is a yellow crystalline solid that is insoluble in water. It is characterized by the presence of a nitro group (-NO2) and three methyl groups (-CH3) on the benzene ring. Known for its mild, pleasant odor, this chemical compound is commonly used as an intermediate in organic synthesis for the production of various pharmaceuticals, dyes, and perfumes.

Uses

Used in Pharmaceutical Industry:
1,2,3-Trimethyl-5-nitro-benzene is used as an intermediate in the synthesis of various pharmaceuticals, contributing to the development of new drugs and medications.
Used in Dye Industry:
1,2,3-TRIMETHYL-5-NITRO-BENZENE serves as an intermediate in the production of dyes, playing a crucial role in the creation of colorants for various applications.
Used in Perfume Industry:
1,2,3-Trimethyl-5-nitro-benzene is used in the manufacturing of fragrances and flavoring agents, capitalizing on its mild, pleasant odor to enhance the scent profiles of various products.
Safety Note:
It is important to handle 1,2,3-trimethyl-5-nitro-benzene with care, as it is considered hazardous and can cause skin and eye irritation upon contact. Proper safety measures should be taken during its use and storage to minimize potential health risks.

InChI:InChI=1/C9H11NO2/c1-6-4-9(10(11)12)5-7(2)8(6)3/h4-5H,1-3H3

Upstream product

• 526-73-8 1,2,3-trimethylbenzene 
• 1639-31-2 3,4,5-trimethylaniline 
• 7664-93-9 sulfuric acid 
• 7697-37-2 nitric acid 
• 357193-27-2 trifluoromethanesulfonic acid 3,4,5-trimethylphenyl ester 

Downstream Products

• 1639-31-2 3,4,5-trimethylaniline 

Relevant articles and documents

Pd-catalyzed conversion of aryl chlorides, triflates, and nonaflates to nitroaromatics

(Chemical Equation Presented) An efficient Pd catalyst for the transformation of aryl chlorides, triflates, and nonaflates to nitroaromatics has been developed. This reaction proceeds under weakly basic conditions and displays a broad scope and excellent

Photochemical nitration by tetranitromethane. Part XXVI. Adduct formation in the photochemical reaction of 1,2,3-trimethylbenzene: The formation of 'double' adducts including nitronic esters

The photolysis of the charge-transfer complex of 1,2,3-trimethylbenzene and tetranitromethane gives a complex mixture of products, most of which arise by initial attack of trinitromethanide ion on the unsubstituted ring positions at C4(C6) and C5 of the radical cation of 1,2,3-trimethylbenzene. The products 7-19 are adducts resulting directly or indirectly from the addition of the elements of tetranitromethane to 1,2,3-trimethylbenzene, and the trinitromethyl aromatic compounds 22-25 are formed by eliminations from intermediate adducts. Six adducts are simple 'single' adducts, nitro-trinitromethyl adducts 7, 8, 10-12, while nitro cycloadduct 9 is formed by cycloaddition of nitro-trinitromethyl adduct 8. The remaining addition products are 'double' adducts, formed by secondary addition reactions initiated by attack of nitrogen dioxide on the buta-1,3-diene system of 'single' adducts, and include trinitro-trinitromethyl compounds 13 and 15, the hydroxy-dinitro-trinitromethyl compound 14, and a group of four nitronic esters 16-19 formed by nitro-denitrocyclization of initially formed hydroxy-trinitromethyl and nitro-trinitromethyl 'single' adducts. Minor amounts of other products are formed including two nitrodienones 21 and 22, and the rearrangement product, 4,5,6-trimethyl-2-nitrophenol (28), and the 2,3,4-trimethyl- and 3,4,5-trimethylnitrobenzenes 26 and 27. The modes of formation of the above products are discussed, and X-ray crystal structure determinations are reported for compounds 9, 13, 14, 18, 19, 22 and 29. Acta Chemica Scandinavica 1996.