2-Chloro-4,6-dimethylpyrimidine - ≥98% , CAS No.4472-44-0

CAS: 4472-44-0 Cat. No.: C138853 Molecular Weight: 142.59 Beilstein Registry Number: 23(5)5,401 EC Number: 624-997-2

GRADE & PURITY ≥98%

Synonyms

UNII-XWF9HK9FMS | 4,6-dimethyl-2-chloropyrimidine | AKOS000111361 | DTXSID90196284 | AF-399/25039008 | MFCD00023199 | XWF9HK9FMS | AM100829 | C2199 | PS-3423 | A7100 | AC-26654 | BBL025788 | AB01348 | 5-23-05-00401 (Beilstein Handbook Reference) | Z235362

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

UNII-XWF9HK9FMS | 4, 6-dimethyl-2-chloropyrimidine | AKOS000111361 | DTXSID90196284 | AF-399/25039008 | MFCD00023199 | XWF9HK9FMS | AM100829 | C2199 | PS-3423 | A7100 | AC-26654 | BBL025788 | AB01348 | 5-23-05-00401 (Beilstein Handbook Reference) | Z235362

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504752989
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752989
• Canonical Smiles: CC1=CC(=NC(=N1)Cl)C
• IUPAC Name: 2-chloro-4,6-dimethylpyrimidine
• InChIKey: RZVPFDOTMFYQHR-UHFFFAOYSA-N
• INCHI: 1S/C6H7ClN2/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3
• Isomeric SMILES: CC1=CC(=NC(=N1)Cl)C
• WGK Germany: 3
• RTECS: UV8000000
• Molecular Weight: 142.59
• Beilstein: 23(5)5,401
• Reaxy-Rn: 110697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=110697&ln=

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 Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - 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

• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 212 °C
• Melt Point(°C): 37 °C
• Molecular Weight: 142.580 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 142.03 Da
• Monoisotopic Mass: 142.03 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 87.100
• 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