4-Bromo-2-fluorothiophenol - ≥95% , CAS No.174414-93-8

CAS: 174414-93-8 Cat. No.: B587668 Molecular Weight: 207.06 EC Number: 675-580-7

GRADE & PURITY ≥95%

Synonyms

EN300-673737 | SY238879 | AKOS025294724 | 4-Bromo-2-fluorobenzenethiol | 4-Bromo-2-fluoro-benzenethiol | A926910 | FT-0706167 | 2-fluoro-4bromothiophenol | 2-fluoro-4-bromothiophenol | C6H4BrFS | 4-BROMO-2-FLUOROBENZENE-1-THIOL | J-010988 | Benzenethiol,

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

EN300-673737 | SY238879 | AKOS025294724 | 4-Bromo-2-fluorobenzenethiol | 4-Bromo-2-fluoro-benzenethiol | A926910 | FT-0706167 | 2-fluoro-4bromothiophenol | 2-fluoro-4-bromothiophenol | C6H4BrFS | 4-BROMO-2-FLUOROBENZENE-1-THIOL | J-010988 | Benzenethiol,

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Br)F)S
• IUPAC Name: 4-bromo-2-fluorobenzenethiol
• InChIKey: KENIDQSHNHNYOY-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrFS/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
• Isomeric SMILES: C1=CC(=C(C=C1Br)F)S
• Molecular Weight: 207.06
• Reaxy-Rn: 9386408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9386408&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 Bromobenzenes Aryl fluorides Aryl bromides Thiols Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Halobenzene - Fluorobenzene - Bromobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl bromide - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Organobromide - 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

• Molecular Weight: 207.070 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 205.92 Da
• Monoisotopic Mass: 205.92 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 99.100
• 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

References

1. Hongrui Cheng, Yongfeng Lu, Dongyan Zhu, Lorenzo Rosa, Fei Han, Mingguo Ma, Wenyue Su, Paul S. Francis, Yuanhui Zheng.  (2020)  Plasmonic nanopapers: flexible, stable and sensitive multiplex PUF tags for unclonable anti-counterfeiting applications.  Nanoscale,  12  (17): (9471-9480).  [PMID:32347271] [10.1039/D0NR01223H]