5-Ethynyl-2-fluorobenzonitrile - ≥95% , CAS No.1093306-86-5

CAS: 1093306-86-5 Cat. No.: E1340588 EG-Nummer: 170-024-5 PubChem CID: 53429295

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C#CC1=CC(=C(C=C1)F)C#N
• IUPAC Name: 5-ethynyl-2-fluorobenzonitrile
• InChIKey: HMYHIKAXGAPRJL-UHFFFAOYSA-N
• INCHI: 1S/C9H4FN/c1-2-7-3-4-9(10)8(5-7)6-11/h1,3-5H
• Isomere SMILES: C#CC1=CC(=C(C=C1)F)C#N
• Alternative CAS-Nummer: 1093306-86-5
• PubChem CID: 53429295

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: Fluorobenzenes Aryl fluorides Nitriles Acetylides Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Acetylide - Carbonitrile - Nitrile - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Organohalogen compound - Organofluoride - 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: 145.130 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 145.033 Da
• Monoisotopic Mass: 145.033 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 228.000
• 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