3-Chloro-4-(trifluoromethyl)benzoyl fluoride - ≥95% , CAS No.320-62-7

CAS: 320-62-7 Cat. No.: C698468 Peso molecular: 226.55 PubChem CID: 614675

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: C1=CC(=C(C=C1C(=O)F)Cl)C(F)(F)F
• IUPAC Name: 3-chloro-4-(trifluoromethyl)benzoyl fluoride
• InChIKey: WOWQBKFFFFXDJO-UHFFFAOYSA-N
• INCHI: 1S/C8H3ClF4O/c9-6-3-4(7(10)14)1-2-5(6)8(11,12)13/h1-3H
• Isómeros SMILES: C1=CC(=C(C=C1C(=O)F)Cl)C(F)(F)F
• CAS alternativo: 320-62-7
• PubChem CID: 614675
• Peso molecular: 226.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: 3-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides Acyl fluorides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Acyl halide - Acyl fluoride - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 226.550 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 225.981 Da
• Monoisotopic Mass: 225.981 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 228.000
• 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