5-Bromo-4-chloro-2-(methylthio)pyrimidine - ≥96% , CAS No.63810-78-6

CAS: 63810-78-6 Cat. No.: B123113 Molecular Weight: 239.522 EC Number: 636-316-6

GRADE & PURITY ≥96%

Synonyms

MFCD00023232 | SCHEMBL6524904 | FT-0684791 | AC-28078 | AM20100575 | J-517072 | 5-bromo-4-chloro-2-(methylsulfanyl)pyrimidine | 5-Bromo-4-chloro-2-methylsulfanylpyrimidine | 5-BROMO-4-CHLORO-2-METHYLSULFANYL-PYRIMIDINE | Z1269181129 | AKOS015833954 | NSC1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MFCD00023232 | SCHEMBL6524904 | FT-0684791 | AC-28078 | AM20100575 | J-517072 | 5-bromo-4-chloro-2-(methylsulfanyl)pyrimidine | 5-Bromo-4-chloro-2-methylsulfanylpyrimidine | 5-BROMO-4-CHLORO-2-METHYLSULFANYL-PYRIMIDINE | Z1269181129 | AKOS015833954 | NSC1

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Pubchem Sid: 504758217
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758217
• Canonical Smiles: CSC1=NC=C(C(=N1)Cl)Br
• IUPAC Name: 5-bromo-4-chloro-2-methylsulfanylpyrimidine
• InChIKey: XVRYJQACDDVZEI-UHFFFAOYSA-N
• INCHI: 1S/C5H4BrClN2S/c1-10-5-8-2-3(6)4(7)9-5/h2H,1H3
• Isomeric SMILES: CSC1=NC=C(C(=N1)Cl)Br
• Molecular Weight: 239.522
• Reaxy-Rn: 127725
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=127725&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Halopyrimidines Alkylarylthioethers Aryl chlorides Aryl bromides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Halopyrimidine - Alkylarylthioether - Aryl bromide - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 47 °C
• Molecular Weight: 239.520 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 237.897 Da
• Monoisotopic Mass: 237.897 Da
• Topological Polar Surface Area: 51.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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