4-Nitro-O-Xylene - ≥99% , CAS No.99-51-4

CAS: 99-51-4 Cat. No.: N105960 Peso molecular: 151.16 Beilstein Registry Number: 2043245 Número EC: 202-761-6

GRADE & PURITY ≥99%

Synonyms

AKOS000120608 | EC 202-761-6 | Q27277994 | 4-Nitro-1,2-dimethylbenzene | NCGC00091347-03 | 1,2-Dimethyl-4-nitrobenzene, 99% | EN300-21077 | p-Nitro-o-xylene | 1,2-DIMETHYL-4-NITROBENZENE | 1,2-dimethyl-4-nitro-benzene | Benzene,2-dimethyl-4-nitro- | BS-42

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

AKOS000120608 | EC 202-761-6 | Q27277994 | 4-Nitro-1, 2-dimethylbenzene | NCGC00091347-03 | 1, 2-Dimethyl-4-nitrobenzene, 99% | EN300-21077 | p-Nitro-o-xylene | 1, 2-DIMETHYL-4-NITROBENZENE | 1, 2-dimethyl-4-nitro-benzene | Benzene, 2-dimethyl-4-nitro- | BS-42

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

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Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504751345
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751345
• Sonrisas canónicas: CC1=C(C=C(C=C1)[N+](=O)[O-])C
• IUPAC Name: 1,2-dimethyl-4-nitrobenzene
• InChIKey: HFZKOYWDLDYELC-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
• Isómeros SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C
• WGK Alemania: 2
• Número ONU: 1665
• Grupo de embalaje: II
• Peso molecular: 151.16
• Beilstein: 2043245
• Reaxy-Rn: 2043245
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043245&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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

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

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

Objetivos asociados (no humanos)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de congelación (°C): 28 °C
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de fusión (°C): 28 °C
• Peso molecular: 151.160 g/mol
• XLogP3: 2.900
• 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. Meng Li Liu, Bin Bin Chen, Ze Xi Liu, Cheng Zhi Huang.  (2016)  Highly selective and sensitive detection of 2,4,6-trinitrophenol by using newly developed blue–green photoluminescent carbon nanodots.  TALANTA,      [PMID:27769497] [10.1016/j.talanta.2016.08.046]