2,3,4,5,6-Pentafluorothiophenol - ≥97% , CAS No.771-62-0

CAS: 771-62-0 Cat. No.: P305323 Molecular Weight: 200.13 Beilstein Registry Number: 1876292 EC Number: 212-236-3

GRADE & PURITY ≥97%

Synonyms

P0861 | pentafluorobenzene-1-thiol | PFBT | 2,3,4,5,6-Pentafluorothiophenol, 97% | SCHEMBL48428 | NSC 88286 | STL557846 | 2,3,4,5,6-Pentafluorothiphenol | FS-4462 | BENZENETHIOL, PENTAFLUORO- | Pentafluorothiophenol | WLN: SHR BF CF DF EF FF | Benzenethio

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

A fluorinated building block

Specifications

Synonyms

P0861 | pentafluorobenzene-1-thiol | PFBT | 2, 3, 4, 5, 6-Pentafluorothiophenol, 97% | SCHEMBL48428 | NSC 88286 | STL557846 | 2, 3, 4, 5, 6-Pentafluorothiphenol | FS-4462 | BENZENETHIOL, PENTAFLUORO- | Pentafluorothiophenol | WLN: SHR BF CF DF EF FF | Benzenethio

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)S)F)F)F
• IUPAC Name: 2,3,4,5,6-pentafluorobenzenethiol
• InChIKey: UVAMFBJPMUMURT-UHFFFAOYSA-N
• INCHI: 1S/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)S)F)F)F
• WGK Germany: 3
• RTECS: DC1940000
• UN Number: 2920
• Molecular Weight: 200.13
• Beilstein: 1876292
• Reaxy-Rn: 1876292
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876292&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Fluorobenzenes Aryl fluorides Thiols Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• 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,heat sensitive
• Refractive Index: 1.463-1.465
• Flash Point(°F): 123.8 °F
• Flash Point(°C): 51 °C
• Boil Point(°C): 143°C
• Melt Point(°C): -24°C
• Molecular Weight: 200.130 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 199.972 Da
• Monoisotopic Mass: 199.972 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• 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. 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]

2. Wenxia Sima, Wenlong Pang, Potao Sun, Tao Yuan, Ming Yang, Xiaoxiao Chen, Zhaoping Li, Xiaotong Liu, Xinyu Tang.  (2024)  Design of epoxy composites via molecular orbital modulation and enhanced π-πF interactions achieving synchronous improvement of electrical and mechanical performance.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.156745]

3. 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]