2-Ethynylbenzonitrile - ≥98% , CAS No.40888-26-4

CAS: 40888-26-4 Cat. No.: E184400 Formula: C₉H₅N Peso molecolare: 127.14 Numero EC: 108-412-3

GRADE & PURITY ≥98%

Synonyms

2-ethynyl-benzonitrile, AldrichCPR | Benzonitrile, 2-ethynyl- | SY065474 | PS-3986 | 2-Cyanophenylacetylene | F21305 | DTXSID70455664 | LZSDQLUEGYXDCW-UHFFFAOYSA-N | MFCD08703475 | SCHEMBL1803188 | EN300-1829887 | 2-ethynylbenzonitrile | 2-ETHYNYL-BENZONI

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

2-ethynyl-benzonitrile, AldrichCPR | Benzonitrile, 2-ethynyl- | SY065474 | PS-3986 | 2-Cyanophenylacetylene | F21305 | DTXSID70455664 | LZSDQLUEGYXDCW-UHFFFAOYSA-N | MFCD08703475 | SCHEMBL1803188 | EN300-1829887 | 2-ethynylbenzonitrile | 2-ETHYNYL-BENZONI

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: C#CC1=CC=CC=C1C#N
• IUPAC Name: 2-ethynylbenzonitrile
• InChIKey: LZSDQLUEGYXDCW-UHFFFAOYSA-N
• INCHI: 1S/C9H5N/c1-2-8-5-3-4-6-9(8)7-10/h1,3-6H
• Isomeri SMILES: C#CC1=CC=CC=C1C#N
• Peso molecolare: 127.14
• Reaxy-Rn: 2243394
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2243394&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Nitriles Acetylides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Acetylide - 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 benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 127.140 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 127.042 Da
• Monoisotopic Mass: 127.042 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 199.000
• 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?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

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 40888-26-4, the molecular formula is C9H5N, and the molecular weight is 127.14 g/mol. InChIKey LZSDQLUEGYXDCW-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.