4-Fluoro-3-(trifluoromethoxy)benzoyl chloride - ≥95% , CAS No.886501-08-2

CAS: 886501-08-2 Cat. No.: F1024459 Molecular Weight: 242.55 EC Number: 881-543-8 PubChem CID: 17750700

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(=O)Cl)OC(F)(F)F)F
• IUPAC Name: 4-fluoro-3-(trifluoromethoxy)benzoyl chloride
• InChIKey: ASKQDNJBLSIOJP-UHFFFAOYSA-N
• INCHI: 1S/C8H3ClF4O2/c9-7(14)4-1-2-5(10)6(3-4)15-8(11,12)13/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)Cl)OC(F)(F)F)F
• PubChem CID: 17750700
• Molecular Weight: 242.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Aryl fluorides Trihalomethanes Acyl chlorides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Phenoxy compound - Phenol ether - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Trihalomethane - Acyl chloride - Acyl halide - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Halomethane - Alkyl halide - Alkyl fluoride - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene 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

Chemical and Physical Properties

• Molecular Weight: 242.550 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 241.976 Da
• Monoisotopic Mass: 241.976 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 243.000
• 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