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

CAS: 88-72-2 Cat. No.: N104633 Formule: C₇H₇NO₂ Poids moléculaire: 137.14 Beilstein Registry Number: 1907580 Numéro CE: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

FedEx DG Service

Pureté

≥99%

Noms et identifiants

Pubchem Sid

504751207

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751207

Sourires canoniques

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

Isomères SMILES

CC1=CC=CC=C1[N+](=O)[O-]

WGK Allemagne

3

RTECS

XT3150000

Numéro ONU

1664

Groupe d'emballage

II

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Cibles associées (humaines)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: HSD17B10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ERG Tbio Transcriptional regulator ERG (5589 Activities)

Discover Target: ERG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: RAPGEF3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Insoluble in water; Degree of Solubility in water: 0.44 g/l 20 °C; Miscible with Ether; Soluble in Alcohol,Benzene,Acetone,Chloroform
• Indice de réfraction: 1.5445-1.5465
• Point d'éclair (°F): 203℉
• Point d'éclair (°C): 95℃
• Point d'ébullition (°C): 222°C
• Point de fusion (°C): -9°C
• Poids moléculaire: 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