GRADE & PURITY ≥97%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(=O)C(C(=O)C1)Br
• IUPAC Name: 2-bromocyclohexane-1,3-dione
• InChIKey: UBUJDMSDEQBNTG-UHFFFAOYSA-N
• INCHI: 1S/C6H7BrO2/c7-6-4(8)2-1-3-5(6)9/h6H,1-3H2
• Isomeric SMILES: C1CC(=O)C(C(=O)C1)Br
• PubChem CID: 2770476
• Molecular Weight: 191.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Alpha-haloketones Cyclic ketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: 1,3-diketone - Alpha-haloketone - Cyclic ketone - Ketone - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single 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

• Sensitivity: Light sensitive
• Melt Point(°C): 159-161°
• Molecular Weight: 191.020 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 189.963 Da
• Monoisotopic Mass: 189.963 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 137.000
• 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