4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one（DCOIT） - ≥98%(GC) , CAS No.64359-81-5

CAS: 64359-81-5 Cat. No.: D155452 Peso molecular: 282.22 Número EC: 264-843-8

GRADE & PURITY ≥98%(GC)

Synonyms

Caswell No. 314B | HSDB 8454 | Q1209407 | Sea-Nine 211 | SCHEMBL204793 | AC-4553 | dichlorooctylisothiazolinone | 4,5-Dichloro-N-octyl-3(2H)-isothiazolone | MFCD03407353 | DCOI | 4,5-dichloro-2-octyl-4-isothiazolin-3-one | dcoit | 1-(o-aminophenyl)pyrazol

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Caswell No. 314B | HSDB 8454 | Q1209407 | Sea-Nine 211 | SCHEMBL204793 | AC-4553 | dichlorooctylisothiazolinone | 4, 5-Dichloro-N-octyl-3(2H)-isothiazolone | MFCD03407353 | DCOI | 4, 5-dichloro-2-octyl-4-isothiazolin-3-one | dcoit | 1-(o-aminophenyl)pyrazol

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Protected from light, Argon charged, Room temperature

Enviado en

Normal

Tipo de acción

AGONIST

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504756084
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756084
• Sonrisas canónicas: CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl
• IUPAC Name: 4,5-dichloro-2-octyl-1,2-thiazol-3-one
• InChIKey: PORQOHRXAJJKGK-UHFFFAOYSA-N
• INCHI: 1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
• Isómeros SMILES: CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl
• RTECS: NX8157075
• Peso molecular: 282.22
• Reaxy-Rn: 1110842
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1110842&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Clase Aryl halides
      • Subclass Aryl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Clase: Aryl halides
• Subclass: Aryl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl chlorides
• Alternative Parents: Vinylogous halides Thiazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Azole - Thiazole - Vinylogous halide - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.
• External Descriptors: organochlorine compound - 1,2-thiazole

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 (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Pseudomonas fluorescens (1630 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol
• Sensibilidad: Air sensitive；light sensitive
• Punto de fusión (°C): 42 °C
• Peso molecular: 282.200 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 281.041 Da
• Monoisotopic Mass: 281.041 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 281.000
• 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

Referencias

1. Tongtong Ding, Luyao Xu, Xiangting Liu, Liang Ma, Yingxin Cui, Dalong Li, Xiuhua Sun, Changlu Gao.  (2022)  A Cu2O-based marine antifouling coating with controlled release of copper ion mediated by amphiphilic PLMA-b-PDMAEMA copolymers.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2022.107003]

2. Qiao Sen, Cao Hongjie, Yang Yue, Jin Ruofei, Zhou Jiti.  (2020)  Preparation and antifouling performance of PVDF-DCOIT composite hollow fiber membranes.  KOREAN JOURNAL OF CHEMICAL ENGINEERING,  37  (3): (497-504).  [PMID:] [10.1007/s11814-019-0436-2]

3. Peng-Yu Zhu, Tian-Xiao Liang, Muhammad Arslan Hafeez, Muhammad Yasir, Dan-Qing Feng, Chun-Feng Ma, Cheng Zhang, Lin Liu.  (2024)  A novel strategy for design of mechanically robust antifouling coatings via bifunctional domain engineering.  Materials Today Chemistry,      [PMID:] [10.1016/j.mtchem.2024.102207]

4. Shuqing Wei, Guangling He, Yuhao Yue, Qianju Liu, Xinhao Liu, Liangmin Yu, Lei Dong.  (2025)  Construction and properties of hydrogel microlayer on the surface of water-based self-polishing antifouling resin coating.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2025.109259]

5. Jiayin Li, Guangmeng Chen, Shuaipeng Wang, Jinyue Dai, Shuan Liu, Guangming Lu, Weiwei Zhao, Xiaoqing Liu.  (2025)  Sea-water degradable self-polishing epoxy thermosets for antifouling coatings.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2025.109162]

6. Junqiao Zhou, Jiayin Li, Cong Cheng, YuJuan Yao, Yu Li, Hao Liu, Laiyan Wu.  (2024)  Unraveling the binding behavior of the antifouling biocide 4,5-dichloro-2-n-octyl-4-isothiazolin-3-one with human serum albumin: Multi-spectroscopic, atomic force microscope, computational simulation, and esterase activity.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38906347] [10.1016/j.ijbiomac.2024.133266]

7. Fengqin Li, Yang Zhou, Yuxue Hu, Xiaoming Feng, Guizhong Tian.  (2025)  Study on synergistic antifouling of super slippery drug-loaded modified film based on electrospinning-electrospray in situ process.  Surfaces and Interfaces,      [PMID:] [10.1016/j.surfin.2025.107196]

8. Abid Ali, Lina Song, Jiankun Hu, Jingxian Jiang, Qingqing Rao, Muhammad Shoaib, Shah Fahad, Yongjie Cai, Xiaoli Zhan, Fengqiu Chen, Qinghua Zhang.  (2020)  Synthesis and characterization of caprolactone based polyurethane with degradable and antifouling performance.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2020.11.007]