4-Chloro-2-oxo-2,3-dihydro-1,3-thiazole-5-carbaldehyde - ≥95% , CAS No.55359-96-1

CAS: 55359-96-1 Cat. No.: C1067381 Número EC: 883-422-5 PubChem CID: 12198029

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C(=O)C1=C(NC(=O)S1)Cl
• IUPAC Name: 4-chloro-2-oxo-3H-1,3-thiazole-5-carbaldehyde
• InChIKey: JRJVASOIWDZPCZ-UHFFFAOYSA-N
• INCHI: 1S/C4H2ClNO2S/c5-3-2(1-7)9-4(8)6-3/h1H,(H,6,8)
• Isómeros SMILES: C(=O)C1=C(NC(=O)S1)Cl
• CAS alternativo: 55359-96-1
• PubChem CID: 12198029

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Aryl-aldehydes
• Alternative Parents: Aryl chlorides Vinylogous halides Vinylogous amides Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Thiazole - Vinylogous amide - Vinylogous halide - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 163.580 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 162.949 Da
• Monoisotopic Mass: 162.949 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 201.000
• 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