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

CAS: 933-75-5 Cat. No.: T114094 分子式: C₆H₃Cl₃O 分子量: 197.45 Beilstein Registry Number: 1867596 EC番号: 213-271-7 PubChem CID: 13618

GRADE & PURITY 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

Specifications

同義語

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

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• パブケム・シド: 528755223
• カノニカル・スマイル: 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
• 異性体SMILES: C1=CC(=C(C(=C1Cl)O)Cl)Cl
• WGKドイツ: 3
• RTECS: SN1300000
• PubChem CID: 13618
• UN番号: 2020
• 包装グループ: III
• 分子量: 197.45
• Beilstein: 1867596

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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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

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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関連ターゲット（非人間）

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

作用メカニズム

化学的性質と物理的性質

• 引火点（°C）: 78℃
• 沸点（°C）: 88°C
• 融点（°C）: 53-55°C
• 分子量: 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

参考文献

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]