3,5-Dichlorophenol - analytical standard , CAS No.591-35-5

CAS: 591-35-5 Cat. No.: D106522 分子式: C₆H₄Cl₂O 分子量: 163 Beilstein Registry Number: 1906458 EC番号: 209-714-9

GRADE & PURITY Analytical standard

Synonyms

3,5 dichlorophenol | 3,5-DICHLOROPHENOL [HSDB] | InChI=1/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9 | AB01101842-03 | AM20060193 | DTXSID2025006 | CCRIS 5905 | STL497594 | Phenol, 3,5-dichloro-; 3,5-Dichlorophenol; NSC 60649 | SY025678 | BDBM92754 | NCGC0025848

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

3,5 dichlorophenol | 3,5-DICHLOROPHENOL [HSDB] | InChI=1/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9 | AB01101842-03 | AM20060193 | DTXSID2025006 | CCRIS 5905 | STL497594 | Phenol, 3,5-dichloro-; 3,5-Dichlorophenol; NSC 60649 | SY025678 | BDBM92754 | NCGC0025848

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: 528757987
• カノニカル・スマイル: C1=C(C=C(C=C1Cl)Cl)O
• IUPAC Name: 3,5-dichlorophenol
• InChIKey: VPOMSPZBQMDLTM-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• 異性体SMILES: C1=C(C=C(C=C1Cl)Cl)O
• WGKドイツ: 3
• RTECS: SK8820000
• UN番号: 2020
• 包装グループ: III
• 分子量: 163
• Beilstein: 1906458
• Reaxy-Rn: 1906458
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906458&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: M-chlorophenols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-chlorophenol - 3-halophenol - 1,3-dichlorobenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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（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

• 沸点（°C）: 233°C
• 融点（°C）: 64-69°C
• 分子量: 163.000 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 161.964 Da
• Monoisotopic Mass: 161.964 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 87.100
• 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. Lixia Li, Qinkai Guo, Baohe Lv, Minxue Zheng, Wang Zhan, Yanhong Liu, Wanzhen Xu, Ruiwei Wang, Hongbo Zeng, Baodong Mao.  (2022)  Surface modified silver/magnetite nanocomposite activating hydrogen peroxide for efficient degradation of chlorophenols.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:35278862] [10.1016/j.jcis.2022.02.137]

2. Mei-jun Chen, Hai-lin Yang, Ya-min Si, Qian Tang, Cheuk-fai Chow, Cheng-bin Gong.  (2021)  A hollow visible-light-responsive surface molecularly imprinted polymer for the detection of chlorpyrifos in vegetables and fruits.  FOOD CHEMISTRY,      [PMID:33813158] [10.1016/j.foodchem.2021.129656]

3. Qinmei Zhang, Dan Li, Xiukai Cao, Haixin Gu, Wei Deng.  (2019)  Self-Assembled Microgels Arrays for Electrostatic Concentration and Surface-Enhanced Raman Spectroscopy Detection of Charged Pesticides in Seawater.  ANALYTICAL CHEMISTRY,      [PMID:31386345] [10.1021/acs.analchem.9b02106]

4. Yue Zhang, Zhiyong Li, Huiyong Wang, Xiaopeng Xuan, Jianji Wang.  (2016)  Efficient separation of phenolic compounds from model oil by the formation of choline derivative-based deep eutectic solvents.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2016.03.014]