Nitrobenzene Standard - analytical standard , CAS No.98-95-3

CAS: 98-95-3 Cat. No.: N116220 Fórmula: C₆H₅NO₂ Peso molecular: 123.11 Beilstein Registry Number: 507540 Número CE: 202-716-0

GRADE & PURITY Analytical standard

Synonyms

NITROBENZENE|98-95-3|Nitrobenzol|Benzene, nitro-|nitro-Benzene|Essence of mirbane|Nitrobenzeen|Nitrobenzen|Mononitrobenzene|Essence of Myrbane|p-Nitrobenzene|RCRA waste number U169|Caswell No. 600|NCI-C60082|1-nitrobenzene|NSC 9573|CCRIS 2841|HSDB 104|BEN

Storage

Room temperature

Shipped In

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Visão geral

Nitrobenzene is an organic compound used a standard for detection and analyses as well as its removal from the environment. The compound’s cytotoxic effects have been studied in a hepatocarcinoma cell line.

Specifications

Sinónimos

NITROBENZENE | 98-95-3 | Nitrobenzol | Benzene, nitro- | nitro-Benzene | Essence of mirbane | Nitrobenzeen | Nitrobenzen | Mononitrobenzene | Essence of Myrbane | p-Nitrobenzene | RCRA waste number U169 | Caswell No. 600 | NCI-C60082 | 1-nitrobenzene | NSC 9573 | CCRIS 2841 | HSDB 104 | BEN

Especificações e pureza

analytical standard

Condições de armazenamento de armazenamento

Room temperature

Enviado em

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Grau

Analytical standard

Nomes e identificadores

Pubchem Sid

528774008

Sorrisos canónicos

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

IUPAC Name

nitrobenzene

InChIKey

LQNUZADURLCDLV-UHFFFAOYSA-N

INCHI

1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

SMILES isoméricas

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

WGK Alemanha

2

RTECS

DA6475000

Número UN

1662

Grupo de embalagem

II

Peso molecular

123.11

Beilstein

507540

Reaxy-Rn

507540

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507540&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: 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 - Nitroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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: an aromatic 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

Alvos associados (humanos)

ALB Tchem Serum albumin (2651 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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GSR Tclin Glutathione reductase (335 Activities)

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HepG2 (196354 Activities)

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Alvos associados (não humanos)

Salmonella typhimurium (15756 Activities)

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Leishmania infantum (5912 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Lithobates pipiens (29 Activities)

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Rattus norvegicus (775804 Activities)

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E Lysozyme (95 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Light sensitive.
• Índice de refração: 1.5529
• Ponto de inflamação (°C): 88℃
• Ponto de ebulição (°C): 210-211°C
• Ponto de fusão (°C): 6°C
• Peso molecular: 123.110 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 123.032 Da
• Monoisotopic Mass: 123.032 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 102.000
• 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