5,5-Dibromomeldrum's Acid - ≥98%(T) , CAS No.66131-14-4

CAS: 66131-14-4 Cat. No.: D140272 Molecular Weight: 301.92 EC Number: 679-774-2

GRADE & PURITY ≥98%(T)

Synonyms

FT-0619769 | 5,5-Dibromomeldrum's Acid | 5,5-Dibromomeldrums Acid (=5,5-Dibromo-2,2-dimethyl-4,6-dioxy-1,3-dioxane) | AS-73627 | D1710 | 5,5-DIBROMOMELDRUM'S ACID (5,5-DIBROMO-2,2-DIMETHYL-4,6-DIOXO-1,3-DIOXANE) | 1,3-Dioxane-4,6-dione, 5,5-dibromo-2,2-di

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

FT-0619769 | 5, 5-Dibromomeldrum's Acid | 5, 5-Dibromomeldrums Acid (=5, 5-Dibromo-2, 2-dimethyl-4, 6-dioxy-1, 3-dioxane) | AS-73627 | D1710 | 5, 5-DIBROMOMELDRUM'S ACID (5, 5-DIBROMO-2, 2-DIMETHYL-4, 6-DIOXO-1, 3-DIOXANE) | 1, 3-Dioxane-4, 6-dione, 5, 5-dibromo-2, 2-di

Specifications & Purity

≥98%(T)

Storage

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

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504766700
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766700
• Canonical Smiles: CC1(OC(=O)C(C(=O)O1)(Br)Br)C
• IUPAC Name: 5,5-dibromo-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: HPBNIRVIOCWRDC-UHFFFAOYSA-N
• INCHI: 1S/C6H6Br2O4/c1-5(2)11-3(9)6(7,8)4(10)12-5/h1-2H3
• Isomeric SMILES: CC1(OC(=O)C(C(=O)O1)(Br)Br)C
• Molecular Weight: 301.92
• Reaxy-Rn: 156815
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=156815&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Dicarboxylic acids and derivatives 1,3-dioxanes Lactones Carboxylic acid esters Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ketal - Meta-dioxane - Dicarboxylic acid or derivatives - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alkyl halide - Alkyl bromide - Organohalogen compound - Organobromide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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

• Solubility: almost transparency in Methanol
• Sensitivity: air,light,heat sensitive
• Melt Point(°C): 74.0-78.0℃
• Molecular Weight: 301.920 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 301.861 Da
• Monoisotopic Mass: 299.863 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 224.000
• 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