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20244-61-5 molecular structure
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2,4,4,6-tetrabromocyclohexa-2,5-dien-1-one

ChemBase ID: 107881
Molecular Formular: C6H2Br4O
Molecular Mass: 409.69548
Monoisotopic Mass: 405.68391268
SMILES and InChIs

SMILES:
BrC1=CC(Br)(Br)C=C(Br)C1=O
Canonical SMILES:
BrC1=CC(Br)(Br)C=C(C1=O)Br
InChI:
InChI=1S/C6H2Br4O/c7-3-1-6(9,10)2-4(8)5(3)11/h1-2H
InChIKey:
NJQJGRGGIUNVAB-UHFFFAOYSA-N

Cite this record

CBID:107881 http://www.chembase.cn/molecule-107881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,4,6-tetrabromocyclohexa-2,5-dien-1-one
IUPAC Traditional name
2,4,4,6-tetrabromocyclohexa-2,5-dien-1-one
Synonyms
TBCO
2,4,4,6-Tetrabromo-2,5-cyclohexadienone
2,4,4,6-Tetrabromocyclohexa-2,5-dienone
2,4,4,6-TETRABROMO-2,5-CYCLOHEXADIENONE
2,4,4,6-四溴-2,5-环己二烯酮
CAS Number
20244-61-5
EC Number
243-638-7
MDL Number
MFCD00001589
Beilstein Number
2048028
PubChem SID
24858249
162089113
PubChem CID
88433

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1780171  LogD (pH = 7.4) 3.1780171 
Log P 3.1780171  Molar Refractivity 61.1898 cm3
Polarizability 22.900185 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 125°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
90% expand Show data source
90+% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H2Br4O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205302 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 302384 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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  • • Selectively monobrominates phenols and unprotected arylamines mainly at the para position: J. Chem. Soc. (C), 3652 (1971). For tabulated results for the p-bromination of arylamines, see: Org. Synth. Coll., 6, 181 (1988).
  • • Reacts selectively with the terminal double bonds of polyenes: Chem. Lett., 283 (1976); Tetrahedron Lett., 26, 343 (1985). In aqueous systems, the products are the bromohydrins or, in methanol, their methyl ethers: Synthesis, 605 (1978) and references therein.
  • • In combination with PPh3, can be used to convert alcohols and THP ethers to bromides with inversion of configuration: Tetrahedron Lett., 38, 1955 (1997). Silyl ethers also behave similarly: Tetrahedron Lett., 38, 7223 (1997).
  • • Versatile catalyst for acetalization and transacetalization of carbonyl compounds, preparation of acetonides from epoxides, and acylals from aldehydes: Bull. Chem. Soc. Jpn., 75, 2195 (2002).
  • • ɑ?-Unsaturated methyl ketones are brominated selectively at the methyl group: Tetrahedron, 29, 1625 (1973).
  • • For selective monobromination of imidazoles and indoles, see: J. Chem. Soc., Perkin 1, 2567 (1972).
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PATENTS

PATENTS

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INTERNET

INTERNET

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