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

CAS: 933-75-5 Cat. No.: T114094 Formule: C₆H₃Cl₃O Poids moléculaire: 197.45 Beilstein Registry Number: 1867596 Numéro CE: 213-271-7 PubChem CID: 13618

QUALITÉ & PURETÉ 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

Spécifications

Synonymes

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

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

Pubchem Sid

528755223

Sourires canoniques

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

Isomères SMILES

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

WGK Allemagne

3

RTECS

SN1300000

PubChem CID

13618

Numéro ONU

2020

Groupe d'emballage

III

Poids moléculaire

197.45

Beilstein

1867596

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Halophenols
        • Level5 Chlorophenols
          • Level6 O-chlorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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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Discover Target: PPARG

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Lymphoblastoid cell (5959 Activities)

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Cibles associées (non humaines)

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Discover Target: Nfe2l2

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Mécanismes d'action

Propriétés chimiques et physiques

• Point d'éclair (°C): 78℃
• Point d'ébullition (°C): 88°C
• Point de fusion (°C): 53-55°C
• Poids moléculaire: 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