2,4,4,6-Tetrabromo-2,5-cyclohexadienone - ≥97%(T) , CAS No.20244-61-5

CAS: 20244-61-5 Cat. No.: T161565 Molecular Weight: 409.7 EC Number: 243-638-7 PubChem CID: 88433

GRADE & PURITY ≥97%(T)

Synonyms

s12013 | 2,4,4,6-Tetrabromo-2,5-cyclohexadienone, 90% | EINECS 243-638-7 | AM85657 | FT-0609771 | 2,4,4,6-tetrabromo-2,5-cyclohexadien-1-one | 2,4,4,6-tetrabromo-2,5-cyclohexadiene-1-one | SCHEMBL2649 | 1,3,4-Thiadiazole-2(3H)-thione, 5-[(4-methylphenyl)a

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

2,4,4,6-Tetrabromo-2,5-cyclohexadienone forms solid charge-transfer molecular complexes with 4-(aminomethyl)piperidine and their spectroscopic characteristics were studied.
2,4,4,6-Tetrabromo-2,5-cyclohexadienone was used as catalyst for efficient deoxygenation of sulfoxides to their corresponding sulfides with 1,3-dithiane.[2] It was also used as reagent for conversion of alcohols to azides.

Specifications

Synonyms

s12013 | 2, 4, 4, 6-Tetrabromo-2, 5-cyclohexadienone, 90% | EINECS 243-638-7 | AM85657 | FT-0609771 | 2, 4, 4, 6-tetrabromo-2, 5-cyclohexadien-1-one | 2, 4, 4, 6-tetrabromo-2, 5-cyclohexadiene-1-one | SCHEMBL2649 | 1, 3, 4-Thiadiazole-2(3H)-thione, 5-[(4-methylphenyl)a

Specifications & Purity

≥97%(T)

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%(T)

Names and Identifiers

• Canonical Smiles: C1=C(C(=O)C(=CC1(Br)Br)Br)Br
• IUPAC Name: 2,4,4,6-tetrabromocyclohexa-2,5-dien-1-one
• InChIKey: NJQJGRGGIUNVAB-UHFFFAOYSA-N
• INCHI: 1S/C6H2Br4O/c7-3-1-6(9,10)2-4(8)5(3)11/h1-2H
• Isomeric SMILES: C1=C(C(=O)C(=CC1(Br)Br)Br)Br
• PubChem CID: 88433
• Molecular Weight: 409.7
• Reaxy-Rn: 2048028

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-haloketones
• Alternative Parents: Cyclic ketones Vinyl bromides Bromoalkenes Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-haloketone - Cyclic ketone - Bromoalkene - Haloalkene - Vinyl halide - Vinyl bromide - 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 alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group.
• 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,Air Sensitive,Heat Sensitive
• Molecular Weight: 409.690 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 409.68 Da
• Monoisotopic Mass: 405.684 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 240.000
• 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