3-Methoxy-4'-trifluoromethylbenzophenone , CAS No.62810-40-6

CAS: 62810-40-6 Cat. No.: M997624 Formule: C₁₅H₁₁F₃O₂ Poids moléculaire: 280.246 PubChem CID: 12139417

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: COC1=CC=CC(=C1)C(=O)C2=CC=C(C=C2)C(F)(F)F
• IUPAC Name: (3-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
• InChIKey: VUEGCVXHZIMKLZ-UHFFFAOYSA-N
• INCHI: 1S/C15H11F3O2/c1-20-13-4-2-3-11(9-13)14(19)10-5-7-12(8-6-10)15(16,17)18/h2-9H,1H3
• Isomères SMILES: COC1=CC=CC(=C1)C(=O)C2=CC=C(C=C2)C(F)(F)F
• PubChem CID: 12139417
• Poids moléculaire: 280.246

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 Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Trifluoromethylbenzene - Phenoxy compound - Anisole - Methoxybenzene - Aryl ketone - Phenol ether - Benzoyl - Alkyl aryl ether - Ketone - Ether - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 280.240 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 280.071 Da
• Monoisotopic Mass: 280.071 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 333.000
• 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