2-Chloro-5-(difluoromethoxy)pyrimidine - ≥95% , CAS No.1192813-64-1

CAS: 1192813-64-1 Cat. No.: C734207 Molecular Weight: 180.54 EC Number: 823-560-5 PubChem CID: 57476557

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=NC(=N1)Cl)OC(F)F
• IUPAC Name: 2-chloro-5-(difluoromethoxy)pyrimidine
• InChIKey: WTSWSBPEZJCSMC-UHFFFAOYSA-N
• INCHI: 1S/C5H3ClF2N2O/c6-4-9-1-3(2-10-4)11-5(7)8/h1-2,5H
• Isomeric SMILES: C1=C(C=NC(=N1)Cl)OC(F)F
• PubChem CID: 57476557
• Molecular Weight: 180.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Halopyrimidines
          • Level6 2-halopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Halopyrimidines
• Direct Parent: 2-halopyrimidines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyrimidine - Aryl chloride - Aryl halide - Heteroaromatic compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyrimidines. These are aromatic compounds containing a pyrimidine ring substituted at the 2-position with a halogen atom.
• 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

Chemical and Physical Properties

• Molecular Weight: 180.540 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 179.99 Da
• Monoisotopic Mass: 179.99 Da
• Topological Polar Surface Area: 35.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 119.000
• 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