2,4,4,6-Tetrabromocyclohexa-2,5-dienone

HCID 88433
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Basic information

CAS
20244-61-5
Standard SMILES
O=C1C(Br)=CC(Br)(Br)C=C1Br
InChIKey
NJQJGRGGIUNVAB-UHFFFAOYSA-N
Molecular formula
C6H2Br4O
Average molar mass
409.69 g/mol
Monoisotopic mass
405.68391308

Names & identifiers

Preferred name
2,4,4,6-Tetrabromocyclohexa-2,5-dienone
IUPAC
2,4,4,6-tetrabromocyclohexa-2,5-dien-1-one
English name
2,4,4,6-TETRABROMO-2,5-CYCLOHEXADIENONE
Molecular formula
C6H2Br4O
Molecular weight
409.7

Names & synonyms

20244-61-52,4,4,6-Tetrabromo-2,5-cyclohexadienone2,4,4,6-Tetrabromocyclohexa-2,5-dienone2,5-Cyclohexadien-1-one, 2,4,4,6-tetrabromo-2,4,4,6-tetrabromo-2,5-cyclohexadien-1-oneYKX5FJE3UTEINECS 243-638-7NSC-176338DTXSID10174089NSC 176338RefChem:81978DTXCID8096580
Show more names
TBCO2,2,4,4-Tetrabromo-2,5-Cyclohexadienone2,4,4,6-Tetrabromo-2,5-cyclohexadienone 90%2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one95%2,4,4,6-TETRABROMO-2,5-CYCLOHEXADIENONE, 90+%
243-638-72,4,4,6-tetrabromocyclohexa-2,5-dien-1-oneC6H2Br4OMFCD00001589SCHEMBL2649s120132,4,4,6-tetrabromo-2,5-cyclohexadiene-1-one2,4,4,6-Tetrabromo-2,5-cyclohexadienone, 90%

Database identifiers

CAS
20244-61-5
PubChem CID
88433
DTXSID
DTXSID10174089
UNII
YKX5FJE3UT
EC Number
243-638-7
Nikkaji
J209.057K

Properties

Computed structural properties

XLogP
3.9
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
11

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

Physicochemical properties

Melting point
120 · 120-127 °C
Boiling point
365.8 · 365.8±42.0 °C(Predicted)
Density
2.6462 · 2.6462 (rough estimate)
refractive index
1.5 · 1.5000 (estimate)
storage temp.
2 · 2-8°C
solubility
2 Cl2, · sol CH2Cl2, Et2O, CHCl3, MeNO2, MeOH

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29147000
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses2,4,4,6-Tetrabromo-2,5-cyclohexadienone was used as catalyst for efficient deoxygenation of sulfoxides to their corresponding sulfides with 1,3-dithiane. It was also used as reagent for conversion of alcohols to azides.

General Description2,4,4,6-Tetrabromo-2,5-cyclohexadienone forms solid charge-transfer molecular complexes with 4-(aminomethyl)piperidine and their spectroscopic characteristics were studied.

Preparation methods

Preparationbromination of 2,4,6-tribromophenol with Bromine in acetic acid in the presence of sodium acetate.

Upstream & downstream products

Suppliers73 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

37 records
New reaction record

Compound notes

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