2-(3-Isocyanatophenoxy)-6-methylpyrazine - ≥97% , CAS No.921938-94-5

CAS: 921938-94-5 Cat. No.: I1017331 Peso molecular: 227.22 PubChem CID: 24229678

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=CN=CC(=N1)OC2=CC=CC(=C2)N=C=O
• IUPAC Name: 2-(3-isocyanatophenoxy)-6-methylpyrazine
• InChIKey: LCRVXXVLPQYITG-UHFFFAOYSA-N
• INCHI: 1S/C12H9N3O2/c1-9-6-13-7-12(15-9)17-11-4-2-3-10(5-11)14-8-16/h2-7H,1H3
• Isómeros SMILES: CC1=CN=CC(=N1)OC2=CC=CC(=C2)N=C=O
• PubChem CID: 24229678
• Peso molecular: 227.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phenoxy compounds Phenol ethers Pyrazines Heteroaromatic compounds Isocyanates Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Pyrazine - Benzenoid - Heteroaromatic compound - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 227.220 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 227.069 Da
• Monoisotopic Mass: 227.069 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 291.000
• 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