2-Cyanophenylacetonitrile - ≥97%(GC) , CAS No.3759-28-2

CAS: 3759-28-2 Cat. No.: C124216 Formula: C₉H₆N₂ Peso molecolare: 142.16 Beilstein Registry Number: 1940497 Numero EC: 223-167-3

GRADE & PURITY ≥97%(GC)

Synonyms

.alpha.-Cyano-ortho-tolunitrile | alpha-cyanotolunitrile | EINECS 223-167-3 | STR03678 | 2-Cyanobenzyl cyanide | DTXSID80191026 | (2-amino-3-hydroxy-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate | SCHEMBL820195 | (o

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

.alpha.-Cyano-ortho-tolunitrile | alpha-cyanotolunitrile | EINECS 223-167-3 | STR03678 | 2-Cyanobenzyl cyanide | DTXSID80191026 | (2-amino-3-hydroxy-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate | SCHEMBL820195 | (o

Specifiche e purezza

≥97%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%(GC)

Nomi e identificatori

• Pubchem Sid: 488185398
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185398
• Sorrisi canonici: C1=CC=C(C(=C1)CC#N)C#N
• IUPAC Name: 2-(cyanomethyl)benzonitrile
• InChIKey: GKHSEDFDYXZGCG-UHFFFAOYSA-N
• INCHI: 1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2
• Isomeri SMILES: C1=CC=C(C(=C1)CC#N)C#N
• WGK Germania: 3
• RTECS: XV0930000
• Peso molecolare: 142.16
• Beilstein: 1940497
• Reaxy-Rn: 1940497
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1940497&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Benzonitriles Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl 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 (non umani)

Pseudomonas aeruginosa (123386 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Bacillus thuringiensis (718 Activities)

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Fusarium oxysporum (3998 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in Methanol
• Punto di fusione (°C): 80°C
• Peso molecolare: 142.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 142.053 Da
• Monoisotopic Mass: 142.053 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 214.000
• 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 ≥97% 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 3759-28-2, the molecular formula is C9H6N2, and the molecular weight is 142.16 g/mol. InChIKey GKHSEDFDYXZGCG-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.