1-Bromo-4-(trifluoromethylthio)benzene - ≥97% , CAS No.333-47-1

CAS: 333-47-1 Cat. No.: B123709 Molecular Weight: 257.07 Beilstein Registry Number: 2361926 EC Number: 625-552-5

GRADE & PURITY ≥97%

Synonyms

333-47-1|4-(Trifluoromethylthio)bromobenzene|4-Bromophenyl trifluoromethyl sulphide|1-Bromo-4-trifluoromethylthiobenzene|4-Bromophenyl trifluoromethyl sulfide|1-bromo-4-(trifluoromethylsulfanyl)benzene|4-bromo-1-(trifluoromethylthio)benzene|1-Bromo-4-[(Tr

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

333-47-1 | 4-(Trifluoromethylthio)bromobenzene | 4-Bromophenyl trifluoromethyl sulphide | 1-Bromo-4-trifluoromethylthiobenzene | 4-Bromophenyl trifluoromethyl sulfide | 1-bromo-4-(trifluoromethylsulfanyl)benzene | 4-bromo-1-(trifluoromethylthio)benzene | 1-Bromo-4-[(Tr

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760056
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760056
• Canonical Smiles: C1=CC(=CC=C1SC(F)(F)F)Br
• IUPAC Name: 1-bromo-4-(trifluoromethylsulfanyl)benzene
• InChIKey: CQQBVMXLTBXNLB-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrF3S/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1SC(F)(F)F)Br
• WGK Germany: 3
• Molecular Weight: 257.07
• Beilstein: 2361926
• Reaxy-Rn: 2361926
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2361926&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Bromobenzenes Alkylarylthioethers Aryl bromides Trihalomethanes Sulfenyl compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Bromobenzene - Halobenzene - Alkylarylthioether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Trihalomethane - Sulfenyl compound - Organobromide - Organohalogen compound - Halomethane - Alkyl halide - Organofluoride - Hydrocarbon derivative - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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

• Refractive Index: 1.517
• Flash Point(°C): 83°C
• Boil Point(°C): 199-200 °C
• Molecular Weight: 257.070 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 255.917 Da
• Monoisotopic Mass: 255.917 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 140.000
• 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