o-Nitrotoluene - ≥99% , CAS No.88-72-2

CAS: 88-72-2 Cat. No.: N104633 Formula: C₇H₇NO₂ Molecular Weight: 137.14 Beilstein Registry Number: 1907580 EC Number: 201-853-3

GRADE & PURITY ≥99%

Synonyms

2-nitro toluene | NCGC00254124-01 | o-Methylnitrobenzene | O-NITROTOLUENE [MI] | o-methyl nitrobenzene | TOLUENE,2-NITRO | UN-1664 | NITROTOLUENE | FT-0613226 | AKOS000120143 | NCGC00090723-02 | STL283955 | UNII-6Q9N88YIAY | N0275 | F9995-1659 | BS-43806

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Overview

2-Nitrotoluene is a nitroaromatic compound. Multi-functional magnetic resins having high surface area and ion exchange efficiency (GMA30-1 and GMA30-2) were developed and were tested for the desorption of 2-nitrotolene. Its dioxygenation by nitrobenzene dioxygenase has been studied to evaluate the isotope fractionation. It has been reported as nitroaromatic explosive. Terbium-based magnetic metal-organic framework (MOF) nanospheres have been fabricated, which can detect the trace quantities of 2-nitrotoluene.
2-Nitrotoluene may be employed as nitrogen supplement in the culture medium of Pseudomonas sp. strain ClS1. It may be employed as carbon and energy supplement in the culture medium of Pseudomonas sp. strain JS42

Specifications

Synonyms

2-nitro toluene | NCGC00254124-01 | o-Methylnitrobenzene | O-NITROTOLUENE [MI] | o-methyl nitrobenzene | TOLUENE,2-NITRO | UN-1664 | NITROTOLUENE | FT-0613226 | AKOS000120143 | NCGC00090723-02 | STL283955 | UNII-6Q9N88YIAY | N0275 | F9995-1659 | BS-43806

Specifications & Purity

≥99%

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751207
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751207
• Canonical Smiles: CC1=CC=CC=C1[N+](=O)[O-]
• IUPAC Name: 1-methyl-2-nitrobenzene
• InChIKey: PLAZTCDQAHEYBI-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
• Isomeric SMILES: CC1=CC=CC=C1[N+](=O)[O-]
• WGK Germany: 3
• RTECS: XT3150000
• UN Number: 1664
• Packing Group: II
• Molecular Weight: 137.14
• Beilstein: 1907580
• Reaxy-Rn: 1907580
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907580&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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ERG Tbio Transcriptional regulator ERG (5589 Activities)

Discover Target: ERG

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Degree of Solubility in water: 0.44 g/l 20 °C; Miscible with Ether; Soluble in Alcohol,Benzene,Acetone,Chloroform
• Refractive Index: 1.5445-1.5465
• Flash Point(°F): 203℉
• Flash Point(°C): 95℃
• Boil Point(°C): 222°C
• Melt Point(°C): -9°C
• Molecular Weight: 137.140 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 137.048 Da
• Monoisotopic Mass: 137.048 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1