Nitrobenzene Standard - ACS, ≥99%(GC) , CAS No.98-95-3

CAS: 98-95-3 Cat. No.: N116219 Formula: C₆H₅NO₂ Molecular Weight: 123.11 Beilstein Registry Number: 507540 EC Number: 202-716-0

GRADE & PURITY ACS, ≥99%(GC)

Synonyms

Nitrobenzene 100 microg/mL in Methanol | Tox21_201750 | NITROBENZENE | nitro-Benzene | NCGC00259299-01 | Nitrobenzene, p.a., ACS reagent, 99.0% | N0758 | Nitrobenzene [UN1662] [Poison] | STL282724 | bmse000676 | E57JCN6SSY | NSC 9573 | EPA Pesticide Chem

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

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

Synonyms

Nitrobenzene 100 microg/mL in Methanol | Tox21_201750 | NITROBENZENE | nitro-Benzene | NCGC00259299-01 | Nitrobenzene, p.a., ACS reagent, 99.0% | N0758 | Nitrobenzene [UN1662] [Poison] | STL282724 | bmse000676 | E57JCN6SSY | NSC 9573 | EPA Pesticide Chem

Specifications & Purity

ACS, ≥99%(GC)

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Grade

ACS

Purity

≥99%(GC)

Names and Identifiers

Pubchem Sid

528774009

Canonical Smiles

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

Isomeric SMILES

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

WGK Germany

2

RTECS

DA6475000

UN Number

1662

Packing Group

II

Molecular Weight

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
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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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Associated Targets(non-human)

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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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Refractive Index: 1.5529
• Flash Point(°C): 88℃
• Boil Point(°C): 210-211°C
• Melt Point(°C): 6°C
• Molecular Weight: 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