Nitrosobenzene(NOB) - ≥98%(GC) , CAS No.586-96-9

CAS: 586-96-9 Cat. No.: N159156 Formula: C₆H₅NO Molecular Weight: 107.11 Beilstein Registry Number: 605688 EC Number: 209-591-1

GRADE & PURITY ≥98%(GC)

Synonyms

NOB|keto-aniline|NITROSOBENZENE|nitroso-benzene|Benzene, nitroso-|Nitrosobenzene (Substrate 1)|nitroso benzene|NITROSOBENZENE [MI]

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Nitrosobenzene is a spin trap reagent. It has been used in the study of oxidative DNA damage and nitroso-compound-induced respiratory burst in neutrophils.

Specifications

Synonyms

NOB | keto-aniline | NITROSOBENZENE | nitroso-benzene | Benzene, nitroso- | Nitrosobenzene (Substrate 1) | nitroso benzene | NITROSOBENZENE [MI]

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

504752134

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752134

Canonical Smiles

C1=CC=C(C=C1)N=O

IUPAC Name

nitrosobenzene

InChIKey

NLRKCXQQSUWLCH-UHFFFAOYSA-N

INCHI

1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H

Isomeric SMILES

C1=CC=C(C=C1)N=O

WGK Germany

3

RTECS

DA6497525

UN Number

2811

Packing Group

III

Molecular Weight

107.11

Beilstein

605688

Reaxy-Rn

605688

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605688&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds C-nitroso compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organic nitroso compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - C-nitroso compound - 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform (100 mg/ml), toluene, ethanol, and ether. Insoluble in water.
• Sensitivity: Heat & Light & Air sensitive
• Boil Point(°C): 57 °C/18 mmHg
• Melt Point(°C): 66 °C
• Molecular Weight: 107.110 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 107.037 Da
• Monoisotopic Mass: 107.037 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 76.600
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 586-96-9, the molecular formula is C6H5NO, and the molecular weight is 107.11 g/mol. InChIKey NLRKCXQQSUWLCH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.