68906-21-8

Basic information

• Product Name: 4-METHYL-5-NITROCATECHOL
• Synonyms: 4-Methyl-5-nitro-1,2-benzenediol;5-Nitro-4-hoMopyrocatechol;4-Methyl-5-nitropyrocatechol;1,2-Benzenediol, 4-Methyl-5-nitro-
• CAS NO: 68906-21-8
• Molecular Formula: C₇H₇NO₄
• Molecular Weight: 169.13
• Product Categories: Various Metabolites and Impurities;Metabolites
• Mol File: 68906-21-8.mol
• Article Data: 3

Chemical Properties

• Melting Point: 180-182°C
• Boiling Point: 354.5°C at 760 mmHg
• Flash Point: 163.1°C
• Appearance: /
• Density: 1.478
• Vapor Pressure: 1.64E-05mmHg at 25°C
• Refractive Index: 1.643
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• CAS DataBase Reference: 4-METHYL-5-NITROCATECHOL(CAS DataBase Reference)
• NIST Chemistry Reference: 4-METHYL-5-NITROCATECHOL(68906-21-8)
• EPA Substance Registry System: 4-METHYL-5-NITROCATECHOL(68906-21-8)

Safety Data

• Hazardous Substances Data: 68906-21-8(Hazardous Substances Data)

Usage

Chemical Properties

Yellow Solid

Uses

Different sources of media describe the Uses of 68906-21-8 differently. You can refer to the following data:
1. MNC is on the metabolic pathway for 2,4-Dinitotoluene degradation
2. MNC is on the metabolic pathway for 2,4-Dinitotoluene degradation.

Definition

ChEBI: A nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5.

InChI:InChI=1/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3

Upstream product

• 7509-11-7 1,2-dimethoxy-4-methyl-5-nitrobenzene 
• 452-86-8 4-methyl-1,2-dihydroxybenzene 
• 10035-10-6 hydrogen bromide 
• 64-19-7 acetic acid 
• 93-51-6 2-Methoxy-4-methylphenol 

Downstream Products

• 671789-92-7 4,5-diethoxy-2-nitro-toluene 
• 7509-11-7 1,2-dimethoxy-4-methyl-5-nitrobenzene 
• 145314-94-9 4-amino-5-methylcatechol hydrochloride 
• 14106-55-9 4,5-diacetoxy-2-acetylamino-toluene 
• 145069-21-2 4-amino-5-methyl-1,2-benzoquinone 
• 103796-34-5 2-nitro-4,5-diethoxybenzoic acid 

Relevant articles and documents

Gas-phase IR cross-sections and single crystal structures data for atmospheric relevant nitrocatechols

The gas-phase IR absorption cross sections for 3-nitrocatechol, 5-methyl-3-nitrocatechol, 4-nitrocatechol and 4-methyl-5-nitrocatechol were evaluated using the ESC-Q-UAIC (the environmental simulation chamber made of quartz from the “Alexandru Ioan Cuza” University of Iasi, Romania) photoreactor facilities. Specific infrared absorptions and integrated band intensities in the range of 650–4000 cm?1 were investigated by long path gas-phase FT-IR technique. Two different addition methods (solid and liquid transfer methods) of nitrocatechols into the reactor were employed in these investigations. All investigated nitrocatechols were synthesized and characterized by X-ray diffraction spectroscopy techniques beside traditional nuclear magnetic resonance (NMR) and infrared (IR) spectroscopy in order to evaluate their structure-properties relationship in gas and solid phase. This study reports for the first time the gas-phase infrared cross sections and the X-ray diffraction analysis for (methyl) nitrocatechols.

A New Oxidation Pathway of the Neurotoxin 6-Aminodopamine. Isolation and Characterisation of a Dimer with a Tetrahydroiminoethanophenoxazine Ring System.

Oxidation of the neurotoxin 6-aminodopamine (1) is known to proceed through the o-quinone 3, which undergoes intramolecular cyclisation to give 5,6-dihydroxyindole (6).In a re-examination of the reaction, we have found that at concentrations of 1 higher than 5 * 10-3 M a quite different course prevails, leading to the formation of the novel 7-amino-8-(2-aminoethyl)-3-hydroxy-2-oxo-2,3,4,10-tetrahydroiminoethanophenoxazine (7).Product 7 was formed by aerobic, chemical (persulphate, periodate) or enzymatic (tyrosinase, peroxidase/H2O2) oxidation of 1.On acetylation, 7 afforded the tetraacetate 8.Oxidation of the model compound 5-amino-4-methylcatechol (9) proceeded similarly as that of 1, to give the tetrahydrophenoxazinedione 11.