2-Bromothioanisole - ≥98% , CAS No.19614-16-5

CAS: 19614-16-5 Cat. No.: B101843 Formula: BrC₆H₄SCH₃ Molecular Weight: 203.1 Beilstein Registry Number: 6(2)300 EC Number: 243-183-4

GRADE & PURITY ≥98%

Synonyms

2-Bromophenyl methyl sulfide|o-Bromo(methylthio)benzene|2-Bromothioanisole|2-bromo-thioanisole|2-(METHYLTHIO)PHENYL BROMIDE|2-bromo thioanisole|1,2,4-Triazin-5(2H)-one, 4-amino-6-(1,1-dimethylethyl)-3,4-dihydro-3-thioxo-|o-Bromothioanisole|(4R,4'R)-2,2'-(propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole)|Phenyl-2-thiourea|bromothioanisole|ortho-bromothioanisole|1-Bromo-2-(methylsulfanyl)benzene|o-Bromophenyl methyl sulfide|(2-bromophenyl)(methyl)sulfane|1-Bromo-2-(methylthio)benzene|Sulfide, o-bromophenyl methyl|1-bromo-2-methylthiobenzene|1-bromo-2-(methylthio) benzene|1-bromo-2-methylsulfanylbenzene|1-Bromo-2-methylsulfanyl-benzene|1-Bromo-2-(methylsulfanyl)benzene #|2-(METHYLTHIO)BROMOBENZENE

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

2-Bromothioanisole has been used in the preparation of: · thioether-methyleneborane (PhSCH2B (C6F5)2)2 · 1-dimesitylboryl-2-methylthio-benzene

Specifications

Synonyms

2-Bromophenyl methyl sulfide | o-Bromo(methylthio)benzene | 2-Bromothioanisole | 2-bromo-thioanisole | 2-(METHYLTHIO)PHENYL BROMIDE | 2-bromo thioanisole | 1,2,4-Triazin-5(2H)-one, 4-amino-6-(1,1-dimethylethyl)-3,4-dihydro-3-thioxo- | o-Bromothioanisole | (4R,4'R)-2,2'-(propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole) | Phenyl-2-thiourea Show more

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488186475

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186475

Canonical Smiles

CSC1=CC=CC=C1Br

IUPAC Name

1-bromo-2-methylsulfanylbenzene

InChIKey

ALAQDUSTXPEHMH-UHFFFAOYSA-N

INCHI

1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3

Isomeric SMILES

CSC1=CC=CC=C1Br

WGK Germany

3

Molecular Weight

203.1

Beilstein

6(2)300

Reaxy-Rn

2243716

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2243716&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: Air sensitive
• Refractive Index: 1.633
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 145-146°C/27mmHg
• Melt Point(°C): -24°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: 85.000
• 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

Frequently Asked Questions

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 19614-16-5, the molecular formula is C7H7BrS, and the molecular weight is 203.1 g/mol. InChIKey ALAQDUSTXPEHMH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.