4-Bromothioanisole - ≥98% , CAS No.104-95-0

CAS: 104-95-0 Cat. No.: B101844 Molecular Weight: 203.1 Beilstein Registry Number: 6330 EC Number: 203-255-8

GRADE & PURITY ≥98%

Synonyms

1-Bromo-4-(methylsulfanyl)benzene | 4-Bromophenyl methyl sulphide | AMY28665 | PS-3317 | 4-Bromo(methylthio)benzene | p-Bromothioanisole | 1-Bromo-4-(methylsulfanyl)benzene # | AKOS005203074 | Maybridge1_001085 | SR-01000637437-1 | EINECS 203-255-8 | 1-br

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-Bromothioanisole undergoes Heck olefination reaction with styrenes to yield stilbenes

Specifications

Synonyms

1-Bromo-4-(methylsulfanyl)benzene | 4-Bromophenyl methyl sulphide | AMY28665 | PS-3317 | 4-Bromo(methylthio)benzene | p-Bromothioanisole | 1-Bromo-4-(methylsulfanyl)benzene # | AKOS005203074 | Maybridge1_001085 | SR-01000637437-1 | EINECS 203-255-8 | 1-br

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: 508809634
• Canonical Smiles: CSC1=CC=C(C=C1)Br
• IUPAC Name: 1-bromo-4-methylsulfanylbenzene
• InChIKey: YEUYZNNBXLMFCW-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
• Isomeric SMILES: CSC1=CC=C(C=C1)Br
• WGK Germany: 3
• UN Number: 3335
• Molecular Weight: 203.1
• Beilstein: 6330
• Reaxy-Rn: 1906693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906693&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 Sulfenyl compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Alkylarylthioether - Halobenzene - Bromobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Sulfenyl compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - 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

• Sensitivity: Stench、air sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 128-130°C/10mmHg
• Melt Point(°C): 36-40°C
• Molecular Weight: 203.100 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 201.945 Da
• Monoisotopic Mass: 201.945 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 77.000
• 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