2,3,6-Trichlorophenol - ≥98% , CAS No.933-75-5

CAS: 933-75-5 Cat. No.: T196892 Molecular Weight: 197.45 Beilstein Registry Number: 1867596 EC Number: 213-271-7 PubChem CID: 13618

GRADE & PURITY ≥98%

Synonyms

2,3,6-Trichlorophenol, PESTANAL(R), analytical standard | NCGC00090811-01 | FT-0609472 | Phenol,2,3,6-trichloro- | AE2CMR564U | 2,3,6-TRICHLOROPHENOL | Tox21_303116 | T1114 | CCRIS 1937 | NCGC00256933-01 | SCHEMBL581831 | InChI=1/C6H3Cl3O/c7-3-1-2-4(8)6(1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 3, 6-Trichlorophenol, PESTANAL(R), analytical standard | NCGC00090811-01 | FT-0609472 | Phenol, 2, 3, 6-trichloro- | AE2CMR564U | 2, 3, 6-TRICHLOROPHENOL | Tox21_303116 | T1114 | CCRIS 1937 | NCGC00256933-01 | SCHEMBL581831 | InChI=1/C6H3Cl3O/c7-3-1-2-4(8)6(1

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181878
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181878
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=C(C(=C1Cl)O)Cl)Cl
• WGK Germany: 3
• RTECS: SN1300000
• PubChem CID: 13618
• UN Number: 2020
• Packing Group: III
• Molecular Weight: 197.45
• Beilstein: 1867596

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Soluble in Methanol
• Flash Point(°C): 78℃
• Boil Point(°C): 88°C
• Melt Point(°C): 53-55°C
• Molecular Weight: 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

References

1. Mengxia Qian, Fangfang Yang, Nan Li, Junting Gao, Xiufang Chen, Tiefeng Xu, Zhexin Zhu, Wangyang Lu, Wenxing Chen.  (2021)  A novel biodegradable porous graphitic carbon nitride/poly(lactic acid) fiber photocatalyst for efficient elimination of carbamazepine under solar irradiation.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2021.128845]

2. Wenchang Wang, Juntao Wang, Shuaihua Zhang, Penglei Cui, Chun Wang, Zhi Wang.  (2016)  A novel Schiff base network-1 nanocomposite coated fiber for solid-phase microextraction of phenols from honey samples.  TALANTA,      [PMID:27769400] [10.1016/j.talanta.2016.08.009]

3. Mei-Lan Chen, Jian-Qing Min, Mei-Qiang Cai, Sheng-Dong Pan, Mi-Cong Jin.  (2016)  Rapid analysis of six trace trichlorophenols in seawater by magnetic micro-solid-phase extraction and liquid chromatography with tandem mass spectrometry.  JOURNAL OF SEPARATION SCIENCE,  39  (12): (2396-2405).  [PMID:27121535] [10.1002/jssc.201600204]