ST51041982 , CAS No.117341-28-3

CAS: 117341-28-3 Cat. No.: S999964 Fórmula: C₈H₉BrOS Peso molecular: 233.12 Número CE: 673-604-0 PubChem CID: 2757168

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: C1=CC=C(C(=C1)SCCO)Br
• IUPAC Name: 2-(2-bromophenyl)sulfanylethanol
• InChIKey: IQSSYWVFPQBQLS-UHFFFAOYSA-N
• INCHI: 1S/C8H9BrOS/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4,10H,5-6H2
• SMILES isoméricas: C1=CC=C(C(=C1)SCCO)Br
• PubChem CID: 2757168
• Peso molecular: 233.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Bromobenzenes Alkylarylthioethers Aryl bromides Sulfenyl compounds Primary alcohols Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Bromobenzene - Halobenzene - Alkylarylthioether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Sulfenyl compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organooxygen compound - Primary alcohol - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 233.130 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 231.956 Da
• Monoisotopic Mass: 231.956 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 110.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

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

The CAS Number is 117341-28-3, the molecular formula is C8H9BrOS, and the molecular weight is 233.12 g/mol. InChIKey IQSSYWVFPQBQLS-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.