6-Acetylnicotinonitrile - ≥97% , CAS No.52689-19-7

CAS: 52689-19-7 Cat. No.: A731017 Summenformel: C₈H₆N₂O Molekulargewicht: 146.15 PubChem CID: 23103747

QUALITÄT & REINHEIT ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Spezifikationen

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

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

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CC(=O)C1=NC=C(C=C1)C#N

IUPAC Name

6-acetylpyridine-3-carbonitrile

InChIKey

HLPONRCXYZPNFJ-UHFFFAOYSA-N

INCHI

1S/C8H6N2O/c1-6(11)8-3-2-7(4-9)5-10-8/h2-3,5H,1H3

Isomere SMILES

CC(=O)C1=NC=C(C=C1)C#N

PubChem CID

23103747

Molekulargewicht

146.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Aryl alkyl ketones Heteroaromatic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - Aryl alkyl ketone - 3-pyridinecarbonitrile - Heteroaromatic compound - Ketone - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Cyanide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 146.150 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 146.048 Da
• Monoisotopic Mass: 146.048 Da
• Topological Polar Surface Area: 53.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 203.000
• 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