Ctk3C4642 - ≥95% , CAS No.873-44-9

CAS: 873-44-9 Cat. No.: C1266375 Formula: C₃H₂ClN₃O₂ Peso molecolare: 147.52

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1(=O)C(=NNC(=O)N1)Cl
• IUPAC Name: 6-chloro-2H-1,2,4-triazine-3,5-dione
• InChIKey: PAUKVVDKNFETLM-UHFFFAOYSA-N
• INCHI: 1S/C3H2ClN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)
• Peso molecolare: 147.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Triazines
      • Subclass 1,2,4-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Triazines
• Subclass: 1,2,4-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-triazines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-triazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 1,2,4-triazines. These are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 147.520 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 146.984 Da
• Monoisotopic Mass: 146.984 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 9
• 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