3,4-dichloro-5-phenyl-2(5H)-furanone - ≥90% , CAS No.72857-85-3

CAS: 72857-85-3 Cat. No.: D1359177 Peso molecular: 229.06 PubChem CID: 2727802

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2C(=C(C(=O)O2)Cl)Cl
• IUPAC Name: 3,4-dichloro-2-phenyl-2H-furan-5-one
• InChIKey: DCZUHULHKRPPLT-UHFFFAOYSA-N
• INCHI: 1S/C10H6Cl2O2/c11-7-8(12)10(13)14-9(7)6-4-2-1-3-5-6/h1-5,9H
• Isómeros SMILES: C1=CC=C(C=C1)C2C(=C(C(=O)O2)Cl)Cl
• PubChem CID: 2727802
• Peso molecular: 229.06

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: Benzene and substituted derivatives Vinylogous halides Enoate esters Lactones Vinyl chlorides Oxacyclic compounds Monocarboxylic acids and derivatives Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - 2-furanone - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous halide - Carboxylic acid ester - Lactone - Oxacycle - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Chloroalkene - Haloalkene - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - 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: 229.060 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 227.974 Da
• Monoisotopic Mass: 227.974 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1