4-Fluoro-2-(trifluoromethyl)benzoyl Chloride - ≥98%(GC) , CAS No.189807-21-4

CAS: 189807-21-4 Cat. No.: F135324 Molecular Weight: 226.55 EC Number: 620-887-3

GRADE & PURITY ≥98%(GC)

Synonyms

alpha,alpha,alpha,4-Tetrafluoro-o-toluoyl Chloride | MFCD00061158 | 4-Fluoro-2-(trifluoromethyl)benzoyl chloride, 97% | 4-fluoro-2-trifluoromethyl benzoyl chloride | FT-0618448 | 4-fluoro-2-trifluoromethylbenzoyl chloride | 4-fluoro-2-trifluoromethyl-benz

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-Fluoro-2-(trifluoromethyl)benzoyl chloride is used in medicine.

Specifications

Synonyms

alpha, alpha, alpha, 4-Tetrafluoro-o-toluoyl Chloride | MFCD00061158 | 4-Fluoro-2-(trifluoromethyl)benzoyl chloride, 97% | 4-fluoro-2-trifluoromethyl benzoyl chloride | FT-0618448 | 4-fluoro-2-trifluoromethylbenzoyl chloride | 4-fluoro-2-trifluoromethyl-benz

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)C(F)(F)F)C(=O)Cl
• IUPAC Name: 4-fluoro-2-(trifluoromethyl)benzoyl chloride
• InChIKey: OEYHURRIOWWRMD-UHFFFAOYSA-N
• INCHI: 1S/C8H3ClF4O/c9-7(14)5-2-1-4(10)3-6(5)8(11,12)13/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1F)C(F)(F)F)C(=O)Cl
• WGK Germany: 3
• Molecular Weight: 226.55
• Reaxy-Rn: 9764164
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9764164&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: 4-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Acyl chlorides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Acyl halide - Acyl chloride - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Not miscible in water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.4680
• Flash Point(°F): 185 °F
• Flash Point(°C): 85°C(lit.)
• Boil Point(°C): 157°C
• Molecular Weight: 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