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

CAS: 171290-53-2 Cat. No.: E587639 Formule: C₉H₅N Poids moléculaire: 127.14 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528758361
• Sourires canoniques: 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
• Isomères SMILES: C#CC1=CC(=CC=C1)C#N
• Poids moléculaire: 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
    • 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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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