3,4-Dichlorophenol - ≥98% , CAS No.95-77-2

CAS: 95-77-2 Cat. No.: D106520 分子式: C₆H₄Cl₂O 分子量: 163 Beilstein Registry Number: 1907693 EC番号: 202-450-5

GRADE & PURITY ≥98%

Synonyms

070FTM6DVF | NCGC00091625-02 | SMR001371993 | 3,4-Dichlorophenol 10 microg/mL in Methanol | PS-3014 | AC-16396 | BIDD:ER0233 | 3,4-DICHLOROPHENOL [HSDB] | SCHEMBL224868 | DTXCID505005 | NSC60648 | NSC-60648 | 3,4-dichloro phenol | DICHLOROPHENOL, 3,4- | T

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

概要

Application 3,4-Dichlorophenol (3,4-DCP) is used in the synthesis of (Z)-5-arylmethylidene rhodanines as anti-methicillin-resistant Staphylococcus aureus (MRSA) agent. It can also be used in the preparation of 2-(3,4-dichlorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide for the treatment of inflammatory pain.

Specifications

同義語

070FTM6DVF | NCGC00091625-02 | SMR001371993 | 3,4-Dichlorophenol 10 microg/mL in Methanol | PS-3014 | AC-16396 | BIDD:ER0233 | 3,4-DICHLOROPHENOL [HSDB] | SCHEMBL224868 | DTXCID505005 | NSC60648 | NSC-60648 | 3,4-dichloro phenol | DICHLOROPHENOL, 3,4- | T

仕様と純度

≥98%

保管条件

Room temperature,Argon charged

入荷

FedEx DG Service

純度

≥98%

名前と識別子

• パブケム・シド: 504751285
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504751285
• カノニカル・スマイル: C1=CC(=C(C=C1O)Cl)Cl
• IUPAC Name: 3,4-dichlorophenol
• InChIKey: WDNBURPWRNALGP-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
• 異性体SMILES: C1=CC(=C(C=C1O)Cl)Cl
• WGKドイツ: 3
• RTECS: SK8800000
• UN番号: 2020
• 包装グループ: III
• 分子量: 163
• Beilstein: 1907693
• Reaxy-Rn: 1907693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907693&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: P-chlorophenols M-chlorophenols 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-chlorophenol - 3-chlorophenol - 3-halophenol - 4-halophenol - 1,2-dichlorobenzene - 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: dichlorophenol

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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作用メカニズム

化学的性質と物理的性質

• 溶解度: Slightly soluble ion water 9.2 g/L at 20degC. Soluble in aqueous alkali, oxygenated and chlorinated solvents. Soluble in ethanol, benzene, chloroform and ethyl ether.
• 感度: Air Sensitive
• 沸点（°C）: 145-146°C
• 融点（°C）: 65-68°C
• 分子量: 163.000 g/mol
• XLogP3: 3.300
• 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: 97.100
• 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. Xu Li, Hu Wei, Luo Xiaogang, Zhang Juan.  (2023)  Covalent organic framework in situ grown on the metal–organic framework as fiber coating for solid-phase microextraction of polycyclic aromatic hydrocarbons in tea.  MICROCHIMICA ACTA,  190  (9): (1-10).  [PMID:37542665] [10.1007/s00604-023-05915-8]

2. Li Xu, Wei Hu, Fengshou Wu, Juan Zhang.  (2023)  In situ growth of porous organic framework on iron wire for microextraction of polycyclic aromatic hydrocarbons.  TALANTA,      [PMID:37279625] [10.1016/j.talanta.2023.124732]

3. 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]

4. 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]

5. Xingli Liu, Xin Zhou, Chun Wang, Qiuhua Wu, Zhi Wang.  (2015)  Magnetic three-dimensional graphene solid-phase extraction of chlorophenols from honey samples.  Food Additives and Contaminants Part A-Chemistry Analysis Control Exposure & Risk Assessment,      [PMID:25397363] [10.1080/19440049.2014.983999]

6. Chun Wang, Ruiyang Ma, Qiuhua Wu, Meng Sun, Zhi Wang.  (2014)  Magnetic porous carbon as an adsorbent for the enrichment of chlorophenols from water and peach juice samples.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:25145565] [10.1016/j.chroma.2014.08.002]