2-Acetoxy-2'-trifluorobenzophenone , CAS No.890098-93-8

CAS: 890098-93-8 Cat. No.: A936193 Formula: C₁₆H₁₁F₃O₃ Peso molecolare: 308.256 PubChem CID: 24722863

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CC(=O)OC1=CC=CC=C1C(=O)C2=CC=CC=C2C(F)(F)F
• IUPAC Name: [2-[2-(trifluoromethyl)benzoyl]phenyl] acetate
• InChIKey: XVJSAINOAGETFQ-UHFFFAOYSA-N
• INCHI: 1S/C16H11F3O3/c1-10(20)22-14-9-5-3-7-12(14)15(21)11-6-2-4-8-13(11)16(17,18)19/h2-9H,1H3
• Isomeri SMILES: CC(=O)OC1=CC=CC=C1C(=O)C2=CC=CC=C2C(F)(F)F
• PubChem CID: 24722863
• Peso molecolare: 308.256

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Trifluoromethylbenzenes Phenol esters Phenoxy compounds Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Trifluoromethylbenzene - Phenol ester - Phenoxy compound - Benzoyl - Aryl ketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl 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

Proprietà chimiche e fisiche

• Peso molecolare: 308.250 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 308.066 Da
• Monoisotopic Mass: 308.066 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 419.000
• 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