5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde - ≥97% , CAS No.128455-62-9

CAS: 128455-62-9 Cat. No.: C586907 Peso molecular: 212.56 Número EC: 672-009-3

GRADE & PURITY ≥97%

Synonyms

BB 0304040 | 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde | AB02771 | 1H-Pyrazole-4-carboxaldehyde,5-chloro-1-methyl-3-(trifluoromethyl)- | AMY12267 | 1-methyl-3-trifluoromethyl-5-chloropyrazole-4-carboxaldehyde | 5-chloro-1-methyl-3-(trif

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

BB 0304040 | 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde | AB02771 | 1H-Pyrazole-4-carboxaldehyde, 5-chloro-1-methyl-3-(trifluoromethyl)- | AMY12267 | 1-methyl-3-trifluoromethyl-5-chloropyrazole-4-carboxaldehyde | 5-chloro-1-methyl-3-(trif

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CN1C(=C(C(=N1)C(F)(F)F)C=O)Cl
• IUPAC Name: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• InChIKey: PZOZNOVIRZSNHJ-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClF3N2O/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h2H,1H3
• Isómeros SMILES: CN1C(=C(C(=N1)C(F)(F)F)C=O)Cl
• Peso molecular: 212.56
• Reaxy-Rn: 3547437
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3547437&ln=

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 Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - Aryl chloride - Aryl halide - Azole - Pyrazole - Vinylogous halide - Vinylogous amide - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organic oxide - Alkyl halide - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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

• Punto de fusión (°C): 39-41°
• Peso molecular: 212.560 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 211.996 Da
• Monoisotopic Mass: 211.996 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 211.000
• 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