3，4-Dibromo-5-phenylfuran-2(5H)-one - ≥95% , CAS No.72857-86-4

CAS: 72857-86-4 Cat. No.: D700596 Molecular Weight: 317.98 PubChem CID: 2763951

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2C(=C(C(=O)O2)Br)Br
• IUPAC Name: 3,4-dibromo-2-phenyl-2H-furan-5-one
• InChIKey: NLXXYDCGRMDFBB-UHFFFAOYSA-N
• INCHI: 1S/C10H6Br2O2/c11-7-8(12)10(13)14-9(7)6-4-2-1-3-5-6/h1-5,9H
• Isomeric SMILES: C1=CC=C(C=C1)C2C(=C(C(=O)O2)Br)Br
• PubChem CID: 2763951
• Molecular Weight: 317.98

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrofurans
• Subclass: Furanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butenolides
• Alternative Parents: Benzene and substituted derivatives Vinylogous halides Enoate esters Lactones Vinyl bromides Oxacyclic compounds Monocarboxylic acids and derivatives Bromoalkenes Organobromides 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 bromide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Bromoalkene - Haloalkene - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 74-76°
• Molecular Weight: 317.960 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 317.871 Da
• Monoisotopic Mass: 315.873 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