Nitrobenzene - Premium-Grade Reagents, ≥99% , CAS No.98-95-3

CAS: 98-95-3 Cat. No.: N116217 分子式: C₆H₅NO₂ 分子量: 123.11 Beilstein Registry Number: 507540 EC番号: 202-716-0

グレード＆純度 Premium-Grade Reagents, ≥99%

Synonyms

NITROBENZENE|nitro-Benzene|Nitrobenzene [UN1662] [Poison]|nitro benzene|mono nitro benzene|Nitrobenzeen|NITROBENZENE [IARC]|ghl.PD_Mitscher_leg0.646|Mononitrol benzol|1-nitrobenzene|Nitrobenzen [Polish]|p-Nitrobenzene|NITROBENZENE [HSDB]|PhNO2|Mononitrobenzene|p-Nitrophenyl|NITROBENZENE, LIQUID|BENZENE,NITRO|BENZENE-NO2|Benzene, nitro-|NITRO-15N-BENZENE|Nitrobenzol, liquid(DOT)|RCRA waste number U169|USEPA/OPP Pesticide Code: 056501|NITROBENZENE (MART.)|Pnp, p-nitrophenol|RCRA waste no. U169|Nigrosine spirit soluble B|Essence of mirbane|Nitrobenzeen(DUTCH)|Hydroxy(phenyl)azane oxide (ACD/Name 4.0)|4-nitrobenzene|NBZ|NITROBENZENE (13C6)|3-nitrobenzene|NITROBENZENE [MART.]|Essence of Myrbane|NITROBENZENE (IARC)|Nitrobenzol|NITROBENZENE [MI]|Nitrobenzol, liquid

Storage

Room temperature

Shipped In

FedEx DG Service

概要

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.

仕様

同義語

NITROBENZENE | nitro-Benzene | Nitrobenzene [UN1662] [Poison] | nitro benzene | mono nitro benzene | Nitrobenzeen | NITROBENZENE [IARC] | ghl.PD_Mitscher_leg0.646 | Mononitrol benzol | 1-nitrobenzene | Nitrobenzen [Polish] | p-Nitrobenzene | NITROBENZENE [HSDB] | PhNO2 | Mononitrobenzene | p-Nitrophenyl | NITROBENZENE, LIQUID | BENZENE,N もっと見る

仕様と純度

Premium-Grade Reagents, ≥99%

保管条件

Room temperature

入荷

FedEx DG Service

等級

Premium-Grade Reagents

純度

≥99%

名前と識別子

カノニカル・スマイル

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

異性体SMILES

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

WGKドイツ

2

RTECS

DA6475000

UN番号

1662

包装グループ

II

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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GSR Tclin Glutathione reductase (335 Activities)

Discover Target: GSR

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HepG2 (196354 Activities)

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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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作用メカニズム

化学的性質と物理的性質

• 感度: Light sensitive.
• 屈折率: 1.5529
• 引火点（°C）: 88℃
• 沸点（°C）: 210-211°C
• 融点（°C）: 6°C
• 分子量: 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