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

CAS: 98-95-3 Cat. No.: N116217 Formula: C₆H₅NO₂ Peso molecolare: 123.11 Beilstein Registry Number: 507540 Numero EC: 202-716-0

GRADE & PURITY Premium-Grade Reagents, ≥99%

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

Shipped In

FedEx DG Service

Panoramica

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

Sinonimi

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

Specifiche e purezza

Premium-Grade Reagents, ≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

FedEx DG Service

Grado

Premium-Grade Reagents

Purezza

≥99%

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

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

WGK Germania

2

RTECS

DA6475000

Numero UN

1662

Gruppo di imballaggio

II

Peso molecolare

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
• Descrizione: 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

Obiettivi associati (umani)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

GSR Tclin Glutathione reductase (335 Activities)

Discover Target: GSR

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

HepG2 (196354 Activities)

Explore this target

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

Obiettivi associati (non umani)

Salmonella typhimurium (15756 Activities)

Explore this target

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

Leishmania infantum (5912 Activities)

Explore this target

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

Trypanosoma brucei brucei (13300 Activities)

Explore this target

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

Lithobates pipiens (29 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

E Lysozyme (95 Activities)

Discover Target: E

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: Light sensitive.
• Indice di rifrazione: 1.5529
• Punto di infiammabilità (°C): 88℃
• Punto di ebollizione (°C): 210-211°C
• Punto di fusione (°C): 6°C
• Peso molecolare: 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