4-(Trifluoromethyl)benzenethiol（TFMTP） - ≥98% , CAS No.825-83-2

CAS: 825-83-2 Cat. No.: T161775 Molecular Weight: 178.17 EC Number: 642-878-3 PubChem CID: 136653

GRADE & PURITY ≥98%

Synonyms

4trifluoromethylbenzenethiol | 4-trifluoromethylbenzenethiol | 4-tri-fluoromethylbenzenethiol | Benzenethiol, 4-(trifluoromethyl)- | FT-0616949 | MFCD00042320 | C7H5F3S | 4-(trifluoromethyl)benzenethiol | 4-trifluoromethylbenzene-1-thiol | AKOS005256911 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-(Trifluoromethyl)thiophenol is used an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals.

Specifications

Synonyms

4trifluoromethylbenzenethiol | 4-trifluoromethylbenzenethiol | 4-tri-fluoromethylbenzenethiol | Benzenethiol, 4-(trifluoromethyl)- | FT-0616949 | MFCD00042320 | C7H5F3S | 4-(trifluoromethyl)benzenethiol | 4-trifluoromethylbenzene-1-thiol | AKOS005256911 |

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504757085
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757085
• Canonical Smiles: C1=CC(=CC=C1C(F)(F)F)S
• IUPAC Name: 4-(trifluoromethyl)benzenethiol
• InChIKey: WCMLRSZJUIKVCW-UHFFFAOYSA-N
• INCHI: 1S/C7H5F3S/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
• Isomeric SMILES: C1=CC(=CC=C1C(F)(F)F)S
• PubChem CID: 136653
• Molecular Weight: 178.17
• Reaxy-Rn: 2045665

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

Chemical and Physical Properties

• Solubility: insoluble in water.
• Sensitivity: Air sensitive
• Refractive Index: 1.49
• Flash Point(°C): 65℃
• Molecular Weight: 178.180 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 178.006 Da
• Monoisotopic Mass: 178.006 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 124.000
• 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. Ming-Hui Sun, Ming-Yu Qi, Zi-Rong Tang, Yi-Jun Xu.  (2022)  Dual cocatalysts decorated CdS nanoparticles for efficient dehydrocoupling of thiols into disulfides.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2022.122019]

2. 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]

3. Hao Hao, Meng Liu, Ge Tang, Yi Liu, Feng-Lei Jiang.  (2024)  CdSe/ZnS Quantum Dots with Enhanced Stability and Conductivity by Thiolphenyl Ligands for Displays.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.4c01133]

4. Ge Tang, Xiao-Hang He, Meng Liu, Hao Hao, Yi Liu, Feng-Lei Jiang.  (2024)  Insights into the Fluorescence Quenching of CdSeS Quantum Dots by Thiophenol Ligands.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.4c01302]

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]