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431974

Sigma-Aldrich

2,5-Dichloro-1,4-benzoquinone

98%

Sinonimo/i:

2,5-Dichloro-2,5-cyclohexadiene-1,4-dione, 2,5-Dichloro-p-benzoquinone

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About This Item

Formula empirica (notazione di Hill):
C6H2Cl2O2
Numero CAS:
615-93-0
Peso molecolare:
176.98
Numero CE:
210-453-8
Numero MDL:
MFCD00041736
Codice UNSPSC:
12352100
ID PubChem:
24867059
NACRES:
NA.22

Saggio

98%

Punto di fusione

160-163 °C (lit.)

Stringa SMILE

ClC1=CC(=O)C(Cl)=CC1=O

InChI

1S/C6H2Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H
LNXVNZRYYHFMEY-UHFFFAOYSA-N

Descrizione generale

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.

Applicazioni

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.

Pittogrammi

Exclamation mark
GHS07

Avvertenze

Warning

Indicazioni di pericolo

H315,H319,H335

Classi di pericolo

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Organi bersaglio

Respiratory system

Codice della classe di stoccaggio

11 - Combustible Solids

Classe di pericolosità dell'acqua (WGK)

WGK 3

Punto d’infiammabilità (°F)

Not applicable

Punto d’infiammabilità (°C)

Not applicable

Dispositivi di protezione individuale

dust mask type N95 (US), Eyeshields, Gloves

Certificati d'analisi (COA)

Cerca il Certificati d'analisi (COA) digitando il numero di lotto/batch corrispondente. I numeri di lotto o di batch sono stampati sull'etichetta dei prodotti dopo la parola ‘Lotto’ o ‘Batch’.

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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.
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)
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
Virág Kiss et al.
Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology, 16(4), 519-526 (2016-12-13)
Substituted 1,4-benzoquinone (QR) derivatives are photosensitive in aqueous solution and form hydroquinones (QR-H
Construction of a photochemical reactor combining a CCD spectrophotometer and a LED radiation source.
Gombar M, et al.
Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology, 11(10), 1592-1595 (2012)
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