2-amino-4-nitrotoluene - analytical standard , CAS No.99-55-8

CAS: 99-55-8 Cat. No.: A104370 Peso molecular: 152.15 Número EC: 202-765-8

GRADE & PURITY Analytical standard

Synonyms

BCP24941 | CI Azoic Diazo Component 12 | Mitsui Scarlet G Base | Symulon Scarlet G Base | Azogene Fast Scarlet G | Azoic Diazo Component 12 | Lithosol Orange R Base | o-Toluidine, 5-nitro- | Scarlet Base Ciba II | 2-Methyl-5-nitro-benzeneamine | Diabase S

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BCP24941 | CI Azoic Diazo Component 12 | Mitsui Scarlet G Base | Symulon Scarlet G Base | Azogene Fast Scarlet G | Azoic Diazo Component 12 | Lithosol Orange R Base | o-Toluidine, 5-nitro- | Scarlet Base Ciba II | 2-Methyl-5-nitro-benzeneamine | Diabase S

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)[N+](=O)[O-])N
• IUPAC Name: 2-methyl-5-nitroaniline
• InChIKey: DSBIJCMXAIKKKI-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3
• Isómeros SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])N
• Número ONU: 2660
• Grupo de embalaje: III
• Peso molecular: 152.15
• Reaxy-Rn: 879021
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=879021&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Aniline and substituted anilines Aminotoluenes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Aminotoluene - Aniline or substituted anilines - 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 - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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: C-nitro compound

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

Objetivos asociados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Homo sapiens (32628 Activities)

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Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

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Mus musculus (284745 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water. (<0.1 g/100 mL at 19°C). Solubility in methanol, almost transparency
• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 107°C
• Peso molecular: 152.150 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 152.059 Da
• Monoisotopic Mass: 152.059 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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

Referencias

1. Guangtao Qian, Fengna Dai, Haiquan Chen, Mengxia Wang, Mengjie Hu, Chunhai Chen, Youhai Yu.  (2021)  Polyimides with low coefficient of thermal expansion derived from diamines containing benzimidazole and amide: Synthesis, properties, and the N-substitution effect.  JOURNAL OF POLYMER SCIENCE,  59  (6): (510-518).  [PMID:] [10.1002/pol.20200879]

2. Guangtao Qian, Haiquan Chen, Guangliang Song, Fengna Dai, Chunhai Chen, Jianan Yao.  (2020)  Superheat-resistant polyimides with ultra-low coefficients of thermal expansion.  POLYMER,      [PMID:] [10.1016/j.polymer.2020.122482]

3. Jiaqi Xiong, Zhi Wei, Tao Xu, Yang Zhang, Chuanxi Xiong, Lijie Dong.  (2017)  Polytriphenylamine derivative with enhanced electrochemical performance as the organic cathode material for rechargeable batteries.  POLYMER,      [PMID:] [10.1016/j.polymer.2017.10.004]

4. Jiexun Huang, Guojing Ning, Feili Li, G. Daniel Sheng.  (2015)  Biotransformation of 2,4-dinitrotoluene by obligate marine Shewanella marisflavi EP1 under anaerobic conditions.  BIORESOURCE TECHNOLOGY,      [PMID:25603529] [10.1016/j.biortech.2014.12.108]