3,4-Dibenzylfuran-2,5-dione - ≥95% , CAS No.71481-05-5

CAS: 71481-05-5 Cat. No.: D1002856 Peso molecular: 278.307 PubChem CID: 11265900

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CC2=C(C(=O)OC2=O)CC3=CC=CC=C3
• IUPAC Name: 3,4-dibenzylfuran-2,5-dione
• InChIKey: LWCKJYBIJIELLM-UHFFFAOYSA-N
• INCHI: 1S/C18H14O3/c19-17-15(11-13-7-3-1-4-8-13)16(18(20)21-17)12-14-9-5-2-6-10-14/h1-10H,11-12H2
• Isómeros SMILES: C1=CC=C(C=C1)CC2=C(C(=O)OC2=O)CC3=CC=CC=C3
• PubChem CID: 11265900
• Peso molecular: 278.307

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Dihydrofurans
      • Subclass Furanones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Dihydrofurans
• Subclass: Furanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butenolides
• Alternative Parents: Dicarboxylic acids and derivatives Benzene and substituted derivatives Carboxylic acid anhydrides Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - Dicarboxylic acid or derivatives - 2-furanone - Monocyclic benzene moiety - Carboxylic acid anhydride - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
• 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: 278.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 278.094 Da
• Monoisotopic Mass: 278.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 397.000
• 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