2-Chloro-6-(trifluoromethyl)benzoyl chloride - ≥97% , CAS No.916420-44-5

CAS: 916420-44-5 Cat. No.: C300975 Molecular Weight: 243.01 EC Number: 679-278-6

GRADE & PURITY ≥97%

Synonyms

DTXSID601258569 | 2-chloro-6-trifluoromethyl-benzoyl chloride | 2-chloro-6-(trifluoromethyl)benzoylchloride | FS-4479 | 2-Chloro-6-(trifluoromethyl)benzoyl chloride, JRD | SCHEMBL4536908 | 2-Chloro-6-(trifluoromethyl)benzoylchloride,jrd,97% | 2-CHLORO-6-(

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID601258569 | 2-chloro-6-trifluoromethyl-benzoyl chloride | 2-chloro-6-(trifluoromethyl)benzoylchloride | FS-4479 | 2-Chloro-6-(trifluoromethyl)benzoyl chloride, JRD | SCHEMBL4536908 | 2-Chloro-6-(trifluoromethyl)benzoylchloride, jrd, 97% | 2-CHLORO-6-(

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)C(=O)Cl)C(F)(F)F
• IUPAC Name: 2-chloro-6-(trifluoromethyl)benzoyl chloride
• InChIKey: ZGPUACVHATTXEX-UHFFFAOYSA-N
• INCHI: 1S/C8H3Cl2F3O/c9-5-3-1-2-4(8(11,12)13)6(5)7(10)14/h1-3H
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)C(=O)Cl)C(F)(F)F
• Molecular Weight: 243.01
• Reaxy-Rn: 11457891
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11457891&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: 2-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Acyl chlorides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Acyl halide - Acyl chloride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organofluoride - Organooxygen compound - 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: Insoluble in water.
• Molecular Weight: 243.010 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 241.951 Da
• Monoisotopic Mass: 241.951 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 229.000
• 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