3,5-Dibromo-dihydro-pyran-2,6-dione , CAS No.121049-89-6

CAS: 121049-89-6 Cat. No.: D942047 Molecular Weight: 271.890

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(C(=O)OC(=O)C1Br)Br
• IUPAC Name: 3,5-dibromooxane-2,6-dione
• InChIKey: SHGKMZHCBCNDKW-UHFFFAOYSA-N
• INCHI: 1S/C5H4Br2O3/c6-2-1-3(7)5(9)10-4(2)8/h2-3H,1H2
• Molecular Weight: 271.890

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Delta valerolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Delta valerolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Delta valerolactones
• Alternative Parents: Oxanes Dicarboxylic acids and derivatives Carboxylic acid anhydrides Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Delta valerolactone - Delta_valerolactone - Dicarboxylic acid or derivatives - Oxane - Carboxylic acid anhydride - Carboxylic acid derivative - Oxacycle - Alkyl bromide - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl halide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
• 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

• Molecular Weight: 271.890 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 271.851 Da
• Monoisotopic Mass: 269.853 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 162.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1