431974
2,5-Dichloro-1,4-benzoquinone
98%
Sinónimos:
2,5-Dichloro-2,5-cyclohexadiene-1,4-dione, 2,5-Dichloro-p-benzoquinone
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About This Item
Fórmula empírica (notación de Hill):
C6H2Cl2O2
Número de CAS:
Peso molecular:
176.98
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
Productos recomendados
Quality Level
assay
98%
mp
160-163 °C (lit.)
functional group
chloro
ketone
SMILES string
ClC1=CC(=O)C(Cl)=CC1=O
InChI
1S/C6H2Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H
InChI key
LNXVNZRYYHFMEY-UHFFFAOYSA-N
General description
2,5-Dichloro-1,4-benzoquinone (DCBQ) is a halogenated quinone. DCBQs are carcinogenic intermediates.They have benn identified as chlorination disinfection byproducts in drinking water. DCBQ has been reported to increse the decomposition of a model ROOH tert-butylhydroperoxide, via formation of t-butoxyl radicals. The isomers of the DCBQ dimer have been investigated for the non-covalent interactions (NCIs) by quantum chemical calculations. Halogen bond present in 2,5-dichloro-1,4-benzoquinone have been investigated by experimental as well as theoretical charge density analysis. Its reaction with pyrrolidine has been investigated.
Application
2,5-Dichloro-1,4-benzoquinone may be used in the following processes:
- As a starting material in the synthesis of asterriquinone D.
- As a model to study the utility of a novel photoreactor with LED (light-emitting diode) light source and a fibre-optic CCD (charge-coupled device) spectrophotometer.
- 2,5-dichloro-3,6-bi(3-indolyl)-1,4-hydroquinone synthesis by palladium catalyzed reaction with indole.
signalword
Warning
hcodes
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
11 - Combustible Solids
wgk_germany
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
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Los clientes también vieron
A facile synthesis of asterriquinone D.
Tanoue Y, et al.
Journal of Heterocyclic Chemistry, 45(5), 1509-1509 (2008)
Unexpected Reaction of 2,5-Dichloro-1,4-benzoquinone with Pyrrolidine.
Chapyshev SV and Ibata T.
Mendeleev Communications, 4(4), 150-152 (1994)
Chun-Hua Huang et al.
Chemical research in toxicology, 28(5), 831-837 (2015-03-20)
Halogenated quinones (XQ) are a class of carcinogenic intermediates and newly identified chlorination disinfection byproducts in drinking water. Organic hydroperoxides (ROOH) can be produced both by free radical reactions and enzymatic oxidation of polyunsaturated fatty acids. ROOH have been shown
Halogen bonding in 2, 5-Dichloro-1, 4-benzoquinone: Insights from experimental and theoretical charge density analysis.
Hathwar VR, et al.
Crystal Growth & Design, 11(5), 1855-1862 (2011)
B Vijaya Pandiyan et al.
Physical chemistry chemical physics : PCCP, 16(37), 19928-19940 (2014-08-15)
The competition between non-covalent interactions (NCIs), such as C-H∙∙∙O, C-H∙∙∙Cl, C-Cl∙∙∙O, C-Cl∙∙∙Cl-C, C-O∙∙∙C, C-Cl∙∙∙C and C-O∙∙∙π, in the isomers of the 2,5-dichloro-1,4-benzoquinone (DCBQ) dimer were investigated by quantum chemical calculations to study the properties of the ground and excited states.
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