3-Ethynylbenzonitrile - ≥98% , CAS No.171290-53-2

CAS: 171290-53-2 Cat. No.: E587639 Summenformel: C₉H₅N Molekulargewicht: 127.14 EG-Nummer: 806-369-1

GRADE & PURITY ≥98%

Synonyms

3-Cyanophenylacetylene | A50669 | A50669 | BENZONITRILE, 3-ETHYNYL- | MFCD08669429 | SCHEMBL853950 | A881936 | DTXSID10477365 | OFXNEEFXYBSZJQ-UHFFFAOYSA-N | 3-Ethynylbenzonitrile | 3-ETHYNYL-BENZONITRILE | AB45854 | F2147-2796 | AKOS009233040 | EN300-192

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyme

3-Cyanophenylacetylene | A50669 | A50669 | BENZONITRILE, 3-ETHYNYL- | MFCD08669429 | SCHEMBL853950 | A881936 | DTXSID10477365 | OFXNEEFXYBSZJQ-UHFFFAOYSA-N | 3-Ethynylbenzonitrile | 3-ETHYNYL-BENZONITRILE | AB45854 | F2147-2796 | AKOS009233040 | EN300-192

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528758361
• Kanonisches Lächeln: C#CC1=CC(=CC=C1)C#N
• IUPAC Name: 3-ethynylbenzonitrile
• InChIKey: OFXNEEFXYBSZJQ-UHFFFAOYSA-N
• INCHI: 1S/C9H5N/c1-2-8-4-3-5-9(6-8)7-10/h1,3-6H
• Isomere SMILES: C#CC1=CC(=CC=C1)C#N
• Molekulargewicht: 127.14
• Reaxy-Rn: 7287423
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7287423&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 127.140 g/mol
• XLogP3: 2.000
• 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