2-Nitrobenzyl Cyanide - ≥98%(GC) , CAS No.610-66-2

CAS: 610-66-2 Cat. No.: N158947 Formula: C₈H₆N₂O₂ Peso molecolare: 162.15 Beilstein Registry Number: 9(3)2283 Numero EC: 210-231-0

GRADE & PURITY ≥98%(GC)

Synonyms

GS-3235 | Acetonitrile, (o-nitrophenyl)- | 2-(2-nitrophenyl)acetonitrile | 2-(2-nitrophenyl)-acetonitrile | NCIOpen2_002167 | BCP32231 | InChI=1/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H | CAS-610-66-2 | SCHEMBL181041 | 2-Nitrobenzyl nitrile | NITRO

Storage

Room temperature

Shipped In

Normal

Panoramica

Application

2-Nitrophenylacetonitrile was used in synthesis of 2 or 2,4-substituted α-carbolines via a one-pot tandem reaction of α,β-unsaturated ketones. It was used in the synthesis of strychnine.

Specifications

Sinonimi

GS-3235 | Acetonitrile, (o-nitrophenyl)- | 2-(2-nitrophenyl)acetonitrile | 2-(2-nitrophenyl)-acetonitrile | NCIOpen2_002167 | BCP32231 | InChI=1/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H | CAS-610-66-2 | SCHEMBL181041 | 2-Nitrobenzyl nitrile | NITRO

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

504752216

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752216

Sorrisi canonici

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

IUPAC Name

2-(2-nitrophenyl)acetonitrile

InChIKey

YPRFCQAWSNWRLM-UHFFFAOYSA-N

INCHI

1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2

Isomeri SMILES

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

WGK Germania

3

RTECS

AM1248000

Peso molecolare

162.15

Beilstein

9(3)2283

Reaxy-Rn

1869400

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1869400&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: Benzyl cyanides Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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: Not available

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)

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

Obiettivi associati (non umani)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in Toluene
• Punto di ebollizione (°C): 178 °C/12 mmHg
• Punto di fusione (°C): 82-85 °C
• Peso molecolare: 162.150 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 162.043 Da
• Monoisotopic Mass: 162.043 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 213.000
• 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

Domande frequenti

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 room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 610-66-2, the molecular formula is C8H6N2O2, and the molecular weight is 162.15 g/mol. InChIKey YPRFCQAWSNWRLM-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.