3-Nitro-O-Xylene - ≥99% , CAS No.83-41-0

CAS: 83-41-0 Cat. No.: N114374 Peso molecular: 151.16 Beilstein Registry Number: 2045105 Número EC: 201-474-3

GRADE & PURITY ≥99%

Synonyms

1,2-Dimethyl-3-nitrobenzene, 97% | 3-nitro o-xylene | AM10671 | o-Xylene, 3-nitro- | DTXCID405132 | InChI=1/C8H9NO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H | Q27259283 | ar-Nitroxylene | NCGC00091139-01 | Nitroxylene | AKOS000119945 | 3-Nitro-o-xylene | CAS

Storage

Room temperature

Shipped In

FedEx DG Service

Descripción general

1,2,-dimethyl-3-nitrobenzene (DNB) is a plasticizer
Usually used to prepare 2-methyl-3-nitrobenzylide?ne diacetate.And also used to dissolve sodium-selective ligand.

Specifications

Sinónimos

1, 2-Dimethyl-3-nitrobenzene, 97% | 3-nitro o-xylene | AM10671 | o-Xylene, 3-nitro- | DTXCID405132 | InChI=1/C8H9NO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H, 1-2H | Q27259283 | ar-Nitroxylene | NCGC00091139-01 | Nitroxylene | AKOS000119945 | 3-Nitro-o-xylene | CAS

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

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Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488180146
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180146
• Sonrisas canónicas: CC1=C(C(=CC=C1)[N+](=O)[O-])C
• IUPAC Name: 1,2-dimethyl-3-nitrobenzene
• InChIKey: FVHAWXWFPBPFOS-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3
• Isómeros SMILES: CC1=C(C(=CC=C1)[N+](=O)[O-])C
• WGK Alemania: 3
• Número ONU: 1665
• Grupo de embalaje: II
• Peso molecular: 151.16
• Beilstein: 2045105
• Reaxy-Rn: 2045105
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045105&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 o-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 - O-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)

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

Objetivos asociados (no humanos)

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.543
• Punto de inflamación (°F): 224.6 °F
• Punto de inflamación (°C): 107 °C
• Punto de ebullición (°C): 244 - 246°C
• Punto de fusión (°C): 240°C
• Peso molecular: 151.160 g/mol
• XLogP3: 2.800
• 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: 153.000
• 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. Chang Su, Yinpeng Ye, Lihuan Xu, Cheng Zhang.  (2011)  Synthesis and Properties of Novel Sulfide-Containing Aniline Copolymers as a Cathode Material for Li-Ion Batteries.  MACROMOLECULAR CHEMISTRY AND PHYSICS,  212  (22): (2487-2492).  [PMID:] [10.1002/macp.201100380]