3,4-Dimethyl-4'-(1,3-dioxolan-2-YL)benzophenone , CAS No.898760-28-6

CAS: 898760-28-6 Cat. No.: D966827 Peso molecular: 282.339 PubChem CID: 24726725

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)C3OCCO3)C
• IUPAC Name: (3,4-dimethylphenyl)-[4-(1,3-dioxolan-2-yl)phenyl]methanone
• InChIKey: RBRCREWCYRZJEZ-UHFFFAOYSA-N
• INCHI: 1S/C18H18O3/c1-12-3-4-16(11-13(12)2)17(19)14-5-7-15(8-6-14)18-20-9-10-21-18/h3-8,11,18H,9-10H2,1-2H3
• Isómeros SMILES: CC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)C3OCCO3)C
• PubChem CID: 24726725
• Peso molecular: 282.339

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones o-Xylenes Benzoyl derivatives 1,3-dioxolanes Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Aryl ketone - Xylene - O-xylene - Meta-dioxolane - Ketone - Organoheterocyclic compound - Acetal - Oxacycle - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aldehyde - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 282.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 282.126 Da
• Monoisotopic Mass: 282.126 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 353.000
• 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