4-(2-Chlorophenyl)pyrimidine-2-thiol - ≥97% , CAS No.80590-69-8

CAS: 80590-69-8 Cat. No.: C1003551 PubChem CID: 20481223

QUALITÀ & PUREZZA ≥97%

Storage

Room temperature

Specifiche

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

C1=CC=C(C(=C1)C2=CC=NC(=S)N2)Cl

IUPAC Name

6-(2-chlorophenyl)-1H-pyrimidine-2-thione

InChIKey

ZZCFFEPWKRXMNZ-UHFFFAOYSA-N

INCHI

1S/C10H7ClN2S/c11-8-4-2-1-3-7(8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)

Isomeri SMILES

C1=CC=C(C(=C1)C2=CC=NC(=S)N2)Cl

PubChem CID

20481223

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Pyrimidinethiones Chlorobenzenes 2-Thiopyrimidines Hydropyrimidines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - 2-thiopyrimidine - Thiopyrimidine - Chlorobenzene - Pyrimidinethione - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydropyrimidine - Heteroaromatic compound - Azacycle - Organohalogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 222.690 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 222.002 Da
• Monoisotopic Mass: 222.002 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 298.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 80590-69-8. InChIKey ZZCFFEPWKRXMNZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.