2,3,6-Trichlorophenol - analytical standard , CAS No.933-75-5

CAS: 933-75-5 Cat. No.: T114094 Summenformel: C₆H₃Cl₃O Molekulargewicht: 197.45 Beilstein Registry Number: 1867596 EG-Nummer: 213-271-7 PubChem CID: 13618

QUALITÄT & REINHEIT Analytical standard

Synonyms

2,3,6-TRICHLOROPHENOL|933-75-5|Phenol, 2,3,6-trichloro-|AE2CMR564U|DTXSID5026209|2,3,6-TRICHLOROPHENOL-4,5-D2|DTXCID606209|HSDB 5773|93951-81-6|CAS-933-75-5|CCRIS 1937|Phenol, 2,3,6-trichloro-; 2,3,6-Trichlorophenol|EINECS 213-271-7|UNII-AE2CMR564U|BRN 18

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

2,3,6-TRICHLOROPHENOL | 933-75-5 | Phenol, 2,3,6-trichloro- | AE2CMR564U | DTXSID5026209 | 2,3,6-TRICHLOROPHENOL-4,5-D2 | DTXCID606209 | HSDB 5773 | 93951-81-6 | CAS-933-75-5 | CCRIS 1937 | Phenol, 2,3,6-trichloro-; 2,3,6-Trichlorophenol | EINECS 213-271-7 | UNII-AE2CMR564U | BRN 18

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Namen und Kennungen

Pubchem Sid

528755223

Kanonisches Lächeln

C1=CC(=C(C(=C1Cl)O)Cl)Cl

IUPAC Name

2,3,6-trichlorophenol

InChIKey

XGCHAIDDPMFRLJ-UHFFFAOYSA-N

INCHI

1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H

Isomere SMILES

C1=CC(=C(C(=C1Cl)O)Cl)Cl

WGK Deutschland

3

RTECS

SN1300000

PubChem CID

13618

UN-Nummer

2020

Verpackungsgruppe

III

Molekulargewicht

197.45

Beilstein

1867596

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenols
      • Subclass Halophenols
        • Ebene5 Chlorophenols
          • Ebene6 O-chlorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Chlorophenols
• Direct Parent: O-chlorophenols
• Alternative Parents: M-chlorophenols Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-chlorophenol - 3-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as o-chlorophenols. These are chlorophenols carrying a iodine at the C2 position of the benzene ring.
• External Descriptors: Not available

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

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Discover Target: NR3C1

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AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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Lymphoblastoid cell (5959 Activities)

Explore this target

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°C): 78℃
• Siedepunkt (°C): 88°C
• Schmelzpunkt (°C): 53-55°C
• Molekulargewicht: 197.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 195.925 Da
• Monoisotopic Mass: 195.925 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 120.000
• 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