2F-417S - ≥97% , CAS No.321533-90-8

CAS: 321533-90-8 Cat. No.: F1053919 Fórmula: C₁₃H₁₀ClF₃N₂OS Peso molecular: 334.75 PubChem CID: 2773471

GRAU & PUREZA ≥97%

Storage

Room temperature

Especificações

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

CN1C(=C(C(=N1)C(F)(F)F)C=O)SCC2=CC=CC=C2Cl

IUPAC Name

5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

InChIKey

ZBYWFEYHWDELQE-UHFFFAOYSA-N

INCHI

1S/C13H10ClF3N2OS/c1-19-12(9(6-20)11(18-19)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-6H,7H2,1H3

SMILES isoméricas

CN1C(=C(C(=N1)C(F)(F)F)C=O)SCC2=CC=CC=C2Cl

PubChem CID

2773471

Peso molecular

334.75

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Aryl-aldehydes Chlorobenzenes Vinylogous thioesters Aryl chlorides Vinylogous amides Pyrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Chlorobenzene - Halobenzene - Aryl-aldehyde - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous thioester - Vinylogous amide - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organooxygen compound - Alkyl fluoride - Organopnictogen compound - Aldehyde - Organic oxide - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 334.740 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 334.015 Da
• Monoisotopic Mass: 334.015 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 372.000
• 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

Perguntas frequentes

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 321533-90-8, the molecular formula is C13H10ClF3N2OS, and the molecular weight is 334.75 g/mol. InChIKey ZBYWFEYHWDELQE-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.