2-Chloro-5-ethynylpyrazine - ≥98% , CAS No.1196153-73-7

CAS: 1196153-73-7 Cat. No.: C944746 Summenformel: C₆H₃ClN₂ Molekulargewicht: 138.55 EG-Nummer: 989-249-2 PubChem CID: 71299556

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

C#CC1=CN=C(C=N1)Cl

IUPAC Name

2-chloro-5-ethynylpyrazine

InChIKey

DMJYCNHBBHKMPC-UHFFFAOYSA-N

INCHI

1S/C6H3ClN2/c1-2-5-3-9-6(7)4-8-5/h1,3-4H

Isomere SMILES

C#CC1=CN=C(C=N1)Cl

PubChem CID

71299556

Molekulargewicht

138.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazines
      • Subclass Pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Azacyclic compounds Acetylides Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Acetylide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
• 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: 138.550 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 137.998 Da
• Monoisotopic Mass: 137.998 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 137.000
• 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