GRADE & PURITY ≥94%

Synonyms

3,5-Bis(trifluoromethyl)thiophenol

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Application：

3,5-Bis(trifluoromethyl)thiophenol, is an important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field.

Specifications

Synonyms

3, 5-Bis(trifluoromethyl)thiophenol

Specifications & Purity

≥94%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥94%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1C(F)(F)F)S)C(F)(F)F
• IUPAC Name: 3,5-bis(trifluoromethyl)benzenethiol
• InChIKey: KCAQWPZIMLLEAF-UHFFFAOYSA-N
• INCHI: 1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
• Isomeric SMILES: C1=C(C=C(C=C1C(F)(F)F)S)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 246.17
• Reaxy-Rn: 7925109
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7925109&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Thiophenols Thiols Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Thiophenol - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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)

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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

MAP2K4 Tchem Dual specificity mitogen-activated protein kinase kinase 4 (1051 Activities)

Discover Target: MAP2K4

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

RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)

Discover Target: RPS6KA3

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

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)

Discover Target: BTK

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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 but soluble in alcohol and ether.
• Sensitivity: Air sensitive.
• Refractive Index: 1.442
• Flash Point(°F): 149 °F
• Flash Point(°C): 65 °C
• Boil Point(°C): 167°C
• Molecular Weight: 246.170 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 245.994 Da
• Monoisotopic Mass: 245.994 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 198.000
• 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. Jinmao You, Kun Dou, Cuihua Song, Guoliang Li, Zhiwei Sun, Shijuan Zhang, Guang Chen, Xianen Zhao, Na Hu, Wu Zhou.  (2017)  3-(2-Bromoacetamido)-N-(9-ethyl-9H)-carbazol fluorescent probe and its application for the determination of thiophenols in rubber products by HPLC with fluorescence detection and atmospheric chemical ionization mass spectrometry identification.  JOURNAL OF SEPARATION SCIENCE,  40  (12): (2528-2540).  [PMID:28371096] [10.1002/jssc.201601166]

2. Xu Dong, Ruimin Li, Christian G. Schäfer, Fang Wang.  (2017)  Composite MF@Ag-NPs microspheres for label-free quantitative detection of uric acid.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2017.03.042]

3. Ruimin Li, Yuting Zhang, Jing Tan, Jiaxun Wan, Jia Guo, Changchun Wang.  (2016)  Dual-Mode Encoded Magnetic Composite Microsphere Based on Fluorescence Reporters and Raman Probes as Covert Tag for Anticounterfeiting Applications.  ACS Applied Materials & Interfaces,      [PMID:27010437] [10.1021/acsami.6b02359]

4. Sun Yanan, Lv Zhengxian, Sun Zhiwei, Wu Chuanxiang, Ji Zhongyin, You Jinmao.  (2016)  Determination of thiophenols with a novel fluorescence labelling reagent: analysis of industrial wastewater samples with SPE extraction coupled with HPLC.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,  408  (13): (3527-3536).  [PMID:26968568] [10.1007/s00216-016-9429-8]

5. Ling Chen, Xiangyu Ma, Tingting Wang, Qingliang Li, Ruru Qian, Mengting Cui, Haizhu Yu, Manzhou Zhu.  (2026)  Atom-by-atom size-evolution of Ag13-Ag15 nanoclusters: structure and catalytic CO2 conversion.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2026.123361]