p-Nitrotoluene - Melting point standard , CAS No.99-99-0

CAS: 99-99-0 Cat. No.: N119545 Fórmula: C₇H₇NO₂ Peso molecular: 137.14 Beilstein Registry Number: 1906911 Número EC: 202-808-0

CALIDAD & PUREZA Melting point standard

Synonyms

4-NITROPHENYLMETHANE | p-Methylnitrobenzene | 4-Methylnitrobenzene | CCRIS 2313 | NCGC00259015-01 | SCHEMBL7147554 | Z104476692 | p-Nitrotoluene | BS-42204 | EC 202-808-0 | F0001-2342 | NCGC00090790-02 | 4-Nitrotoluene, purum, >=98.0% (GC) | E88IMG14EX |

Storage

Room temperature

Shipped In

FedEx DG Service

Especificaciones

Sinónimos

4-NITROPHENYLMETHANE | p-Methylnitrobenzene | 4-Methylnitrobenzene | CCRIS 2313 | NCGC00259015-01 | SCHEMBL7147554 | Z104476692 | p-Nitrotoluene | BS-42204 | EC 202-808-0 | F0001-2342 | NCGC00090790-02 | 4-Nitrotoluene, purum, >=98.0% (GC) | E88IMG14EX |

Especificaciones y pureza

Melting point standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Grado

Melting point standard

Nombres e identificadores

Pubchem Sid

528771465

Sonrisas canónicas

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

IUPAC Name

1-methyl-4-nitrobenzene

InChIKey

ZPTVNYMJQHSSEA-UHFFFAOYSA-N

INCHI

1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

Isómeros SMILES

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

WGK Alemania

2

RTECS

XT3325000

Número ONU

1664

Grupo de embalaje

II

Peso molecular

137.14

Beilstein

1906911

Reaxy-Rn

1906911

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906911&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 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
• 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: 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

Objetivos asociados (humanos)

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Discover Target: ACHE

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Plasmodium falciparum (966862 Activities)

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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

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Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.5332
• Punto de inflamación (°C): 106℃
• Punto de ebullición (°C): 238°C
• Punto de fusión (°C): 53-54°C
• Peso molecular: 137.140 g/mol
• XLogP3: 2.400
• 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: 122.000
• 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