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Tetrachlorocatechol

CAT: 0804-HY-W006000-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-W006000-02Size:10 mM - 1 mL
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Description
Tetrachlorocatechol is a metabolite of pentachlorophenol. Tetrachlorocatechol is one of the most toxic chlorinated catechol produced by the chlorobleaching of pulp and frequently found in the kraft pulp mill effluents[1][2].
CAS Number
1198-55-6
UNSPSC
12352005
Hazard Statement
H302, H318, H410
Target
Drug Metabolite
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Purity
99.42
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1O
Molecular Formula
C6H2Cl4O2
Molecular Weight
247.89
Precautions
H302, H318, H410
References & Citations
[1]G. Renner, et al. Acute toxicities of pentachlorophenol, pentachloroanisole, tetrachlorohydroquinone, tetrachlorocatechol, tetrachlororesorcinol, tetrachlorodimethoxybenzenes and tetrachlorobenzenediol diacetates administered to mice, Toxicological & Environmental Chemistry, 11:1, 37-50.|[2]Mukherjee, et al. Evaluation of Acute Toxicity Levels and Ethological Responses Under Tetrachlorocatechol Exposure in Common Carp, Cyprinus carpio (Linnaeus) . Proc Zool Soc 67, 108–113 (2014) .
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tetrachlorocatechol

Tetrachlorocatechol is a chlorocatechol that is catechol in which all of the hydrogens attached to the benzene ring are replaced by chlorines. It is a chlorocatechol and a tetrachlorobenzene. It is functionally related to a 1,2,3,4-tetrachlorobenzene.

CAS Number1198-55-6
PubChem CID14537
IUPAC Name3,4,5,6-tetrachlorobenzene-1,2-diol
Molecular FormulaC6H2Cl4O2
Molecular Weight247.9
XLogP4.3
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity150
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O
InChI
InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
InChIKey
RRBMVWQICIXSEO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tetrachlorocatechol
CAS: 1198-55-6
CID: 14537
Formula: C6H2Cl4O2
MW: 247.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight247.9
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass247.877940
Monoisotopic Mass245.880890
Topological Polar Surface Area40.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3616754-01Tetrachlorocatechol

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