1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-2,2,2-trifluoroethanone , CAS No.122243-34-9

CAS: 122243-34-9 Cat. No.: D1044587 Molecular Weight: 232.160

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)C(=O)C(F)(F)F
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethanone
• InChIKey: OXHJGYGAXBWSOW-UHFFFAOYSA-N
• INCHI: 1S/C10H7F3O3/c11-10(12,13)9(14)6-1-2-7-8(5-6)16-4-3-15-7/h1-2,5H,3-4H2
• Molecular Weight: 232.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Aryl alkyl ketones Alkyl aryl ethers Para dioxins Benzenoids Alpha-haloketones Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Benzenoid - Para-dioxin - Alpha-haloketone - Ketone - Oxacycle - Ether - Hydrocarbon derivative - Alkyl fluoride - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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: 232.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 232.035 Da
• Monoisotopic Mass: 232.035 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 277.000
• 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