3,4,5,6-Tetrachlorocatechol - ≥95% , CAS No.1198-55-6

CAS: 1198-55-6 Cat. No.: T476973 Molecular Weight: 247.89 EC Number: 621-298-4 PubChem CID: 14537

GRADE & PURITY ≥95%

Synonyms

5REG09UJO0 | AMY13239 | HY-W006000 | UNII-5REG09UJO0 | TETRACHLOROBENZENE-1,2-DIOL | C6H2Cl4O2 | CHEBI:26889 | Z104503558 | SY113179 | Tetrachlorocatechol, technical, >=95.0% (HPLC) | DTXSID4022151 | TETRACHLOROCATECHOL | Tetrachlorpyrokatechin | EN300-21

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Description：

Tetrachlorocatechol is a metabolite of pentachlorophenol. Acute toxicity of tetrachlorocatechol has been investigated in male and female mice.Tetrachlorocatechol was used to investigate the inhibition of various ureases by halogenated benzo- and naphthoquinones, potent inhibitors of pure ureases fromBacillus pasteuriiandCanavalia ensiformis. It may be used to prepare the copper(II) complexes of the potentially tripodalN,N,Oligand 3,3-bis(1-methylimidazol-2-yl)propionate (L1) and its conjugate acid HL1.

Application：

Tetrachlorocatechol was used to investigate the inhibition of various ureases by halogenated benzo- and naphthoquinones, potent inhibitors of pure ureases from Bacillus pasteurii and Canavalia ensiformis.It may be used to prepare the copper(II) complexes of the potentially tripodal N,N,O ligand 3,3-bis(1-methylimidazol-2-yl)propionate (L1) and its conjugate acid HL1.

Specifications

Synonyms

5REG09UJO0 | AMY13239 | HY-W006000 | UNII-5REG09UJO0 | TETRACHLOROBENZENE-1, 2-DIOL | C6H2Cl4O2 | CHEBI:26889 | Z104503558 | SY113179 | Tetrachlorocatechol, technical, >=95.0% (HPLC) | DTXSID4022151 | TETRACHLOROCATECHOL | Tetrachlorpyrokatechin | EN300-21

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504752572
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752572
• Canonical Smiles: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O
• IUPAC Name: 3,4,5,6-tetrachlorobenzene-1,2-diol
• InChIKey: RRBMVWQICIXSEO-UHFFFAOYSA-N
• INCHI: 1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
• Isomeric SMILES: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O
• WGK Germany: 3
• RTECS: UX2449000
• PubChem CID: 14537
• Molecular Weight: 247.89

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols
        • Level5 Catechols
          • Level6 Chlorocatechols
            • Level7 4-chlorocatechols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Catechols - Chlorocatechols
• Direct Parent: 4-chlorocatechols
• Alternative Parents: 3-chlorocatechols P-chlorophenols O-chlorophenols M-chlorophenols Chlorobenzenes Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-chlorocatechol - 4-chlorocatechol - 4-chlorophenol - 4-halophenol - 2-chlorophenol - 3-chlorophenol - 2-halophenol - 3-halophenol - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C4 of the benzene ring.
• External Descriptors: tetrachlorobenzene - chlorocatechol

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 197 °C
• Molecular Weight: 247.900 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 247.878 Da
• Monoisotopic Mass: 245.881 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1