4-Thioanisolemagnesium bromide solution - 0.5 M in THF , CAS No.18620-04-7

CAS: 18620-04-7 Cat. No.: T140697 Molecular Weight: 227.4 EC Number: 807-344-8 PubChem CID: 10857186

GRADE & PURITY 0.5 M in THF

Synonyms

4-Thioanisolemagnesium bromide, 0.5M in tetrahydrofuran | SCHEMBL958355 | 4-Thioanisolemagnesium bromide | MFCD00672010 | 4-methylsulfanylphenylmagnesium bromide | 4-methylsulfanyl-phenylmagnesium bromide | AKOS015909230 | magnesium;methylsulfanylbenzene;

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-Thioanisolemagnesium bromide, 0.5M in tetrahydrofuran | SCHEMBL958355 | 4-Thioanisolemagnesium bromide | MFCD00672010 | 4-methylsulfanylphenylmagnesium bromide | 4-methylsulfanyl-phenylmagnesium bromide | AKOS015909230 | magnesium;methylsulfanylbenzene;

Specifications & Purity

0.5 M in THF

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Names and Identifiers

• Canonical Smiles: CSC1=CC=[C-]C=C1.[Mg+2].[Br-]
• IUPAC Name: magnesium;methylsulfanylbenzene;bromide
• InChIKey: RIHHDNYCTKOKAZ-UHFFFAOYSA-M
• INCHI: 1S/C7H7S.BrH.Mg/c1-8-7-5-3-2-4-6-7;;/h3-6H,1H3;1H;/q-1;;+2/p-1
• Isomeric SMILES: CSC1=CC=[C-]C=C1.[Mg+2].[Br-]
• WGK Germany: 3
• PubChem CID: 10857186
• Molecular Weight: 227.4

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 Alkylarylthioethers Benzene and substituted derivatives Sulfenyl compounds Organic metal halides Organic metal bromide salts Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Organic metal halide - Organic metal bromide salt - Sulfenyl compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organic cation - 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

• Flash Point(°F): <1.4 °F
• Flash Point(°C): <-17 °C
• Boil Point(°C): 65 °C
• Molecular Weight: 227.410 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 225.93 Da
• Monoisotopic Mass: 225.93 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 145.000
• 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: 3

XLogP3