5-(Heptafluoropropyl)-3-phenyl-1H-pyrazole - ≥97% , CAS No.54864-78-7

CAS: 54864-78-7 Cat. No.: H1358819 Peso molecular: 312.191 Número EC: 671-274-2 PubChem CID: 2774948

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=NNC(=C2)C(C(C(F)(F)F)(F)F)(F)F
• IUPAC Name: 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole
• InChIKey: JZKFJUIBEKMWRF-UHFFFAOYSA-N
• INCHI: 1S/C12H7F7N2/c13-10(14,11(15,16)12(17,18)19)9-6-8(20-21-9)7-4-2-1-3-5-7/h1-6H,(H,20,21)
• Isómeros SMILES: C1=CC=C(C=C1)C2=NNC(=C2)C(C(C(F)(F)F)(F)F)(F)F
• PubChem CID: 2774948
• Peso molecular: 312.191

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

Propiedades químicas y físicas

• Punto de fusión (°C): 85°
• Peso molecular: 312.190 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 312.05 Da
• Monoisotopic Mass: 312.05 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 363.000
• 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