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

CAS: 933-75-5 Cat. No.: T114094 Fórmula: C₆H₃Cl₃O Peso molecular: 197.45 Beilstein Registry Number: 1867596 Número EC: 213-271-7 PubChem CID: 13618

CALIDAD & PUREZA 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

Especificaciones

Sinónimos

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

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Patrón analítico

Nombres e identificadores

Pubchem Sid

528755223

Sonrisas canónicas

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

Isómeros SMILES

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

WGK Alemania

3

RTECS

SN1300000

PubChem CID

13618

Número ONU

2020

Grupo de embalaje

III

Peso molecular

197.45

Beilstein

1867596

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

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

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°C): 78℃
• Punto de ebullición (°C): 88°C
• Punto de fusión (°C): 53-55°C
• Peso molecular: 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