2,6-Dimethylnitrobenzene - ≥98% , CAS No.81-20-9

CAS: 81-20-9 Cat. No.: D105683 Peso molecular: 151.16 Beilstein Registry Number: 2046066 Número EC: 201-333-6

GRADE & PURITY ≥98%

Synonyms

1,3-Dimethyl-2-nitrobenzene | FT-0613199 | AKOS015833491 | SCHEMBL17347341 | 2,6-Dimethy Nitrobenzene | D0273 | NCGC00091683-02 | UNII-6G9386D931 | 1,3-Dimethyl-2-nitrobenzene 100 microg/mL in Methanol | EINECS 201-333-6 | m-Xylene, 2-nitro- | WLN: WNR B1

Storage

Room temperature

Shipped In

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Descripción general

Application：

2-Nitro-m-xylene is employed as a pharmaceutical intermediate in organic synthesis. It is also used in the preparation of Direct Violet 7 and solvent Red 26. Further, it is used in the petrochemical industry.

Specifications

Sinónimos

1, 3-Dimethyl-2-nitrobenzene | FT-0613199 | AKOS015833491 | SCHEMBL17347341 | 2, 6-Dimethy Nitrobenzene | D0273 | NCGC00091683-02 | UNII-6G9386D931 | 1, 3-Dimethyl-2-nitrobenzene 100 microg/mL in Methanol | EINECS 201-333-6 | m-Xylene, 2-nitro- | WLN: WNR B1

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

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Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488180128
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180128
• Sonrisas canónicas: CC1=C(C(=CC=C1)C)[N+](=O)[O-]
• IUPAC Name: 1,3-dimethyl-2-nitrobenzene
• InChIKey: HDFQKJQEWGVKCQ-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
• Isómeros SMILES: CC1=C(C(=CC=C1)C)[N+](=O)[O-]
• WGK Alemania: 3
• RTECS: ZE4686000
• Número ONU: 1665
• Grupo de embalaje: II
• Peso molecular: 151.16
• Beilstein: 2046066
• Reaxy-Rn: 2046066
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046066&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 m-Xylenes 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 - M-xylene - Xylene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen 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: Not available

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Miscible with ethanol. Immiscible with water.
• Índice de refracción: 1.52
• Punto de inflamación (°F): 190.4 °F
• Punto de inflamación (°C): 88 °C
• Punto de ebullición (°C): 222°C
• Punto de fusión (°C): 14-16 °C
• Peso molecular: 151.160 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 143.000
• 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. Jiale Wu, Liguo Wang, Shuang Xu, Yan Cao, Ziqiang Han, Huiquan Li.  (2023)  Sequential hydrogenation of nitroaromatics to alicyclic amines via highly-dispersed Ru–Pd nanoparticles anchored on air-exfoliated C3N4 nanosheets.  RSC Advances,  13  (3): (2024-2035).  [PMID:36712606] [10.1039/D2RA07612H]

2. Peilian Liu, Bowen Li, Chenyue Zhan, Fang Zeng, Shuizhu Wu.  (2017)  A two-photon-activated prodrug for therapy and drug release monitoring.  Journal of Materials Chemistry B,  5  (36): (7538-7546).  [PMID:32264229] [10.1039/C7TB01408B]

3. Jiale Wu, Jiajun Zhang, Liguo Wang, Ziqiang Han, Xiang Hui, Yan Cao, Jianhui Shi, Shuang Xu, Peng He, Huiquan Li.  (2024)  Enhanced tandem hydrogenation of nitroaromatics to alicyclic amines via Pt-Ru synergistic catalysis.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.151083]