3,4-Dibromo-5-hydroxyfuran-2(5H)-one - ≥97% , CAS No.766-38-1

CAS: 766-38-1 Cat. No.: D695115 Molecular Weight: 257.86 EC Number: 212-164-2 PubChem CID: 93559

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: 1

Names and Identifiers

• Canonical Smiles: C1(C(=C(C(=O)O1)Br)Br)O
• IUPAC Name: 3,4-dibromo-2-hydroxy-2H-furan-5-one
• InChIKey: PKDBSOOYVOEUQR-UHFFFAOYSA-N
• INCHI: 1S/C4H2Br2O3/c5-1-2(6)4(8)9-3(1)7/h3,7H
• Isomeric SMILES: C1(C(=C(C(=O)O1)Br)Br)O
• PubChem CID: 93559
• Molecular Weight: 257.86

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: Vinylogous halides Enoate esters Lactones Hemiacetals Bromohydrins Vinyl bromides Oxacyclic compounds Monocarboxylic acids and derivatives Bromoalkenes Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-furanone - Vinylogous halide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Bromohydrin - Carboxylic acid ester - Halohydrin - Hemiacetal - Lactone - Carboxylic acid derivative - Oxacycle - Bromoalkene - Haloalkene - Monocarboxylic acid or derivatives - Vinyl bromide - Vinyl halide - Organic oxide - Carbonyl group - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aliphatic 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 257.860 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 257.835 Da
• Monoisotopic Mass: 255.837 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 186.000
• 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