(2-Bromophenyl)(2，2-diethoxyethyl)sulfane - ≥97% , CAS No.137105-52-3

CAS: 137105-52-3 Cat. No.: S726444 Fórmula: C₁₂H₁₇BrO₂S Peso molecular: 305.23 PubChem CID: 12045537

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Propriedades do produto

ALogP

3.7

Nomes e identificadores

Sorrisos canónicos

CCOC(CSC1=CC=CC=C1Br)OCC

IUPAC Name

1-bromo-2-(2,2-diethoxyethylsulfanyl)benzene

InChIKey

SDZIZUSDBKSUJL-UHFFFAOYSA-N

INCHI

1S/C12H17BrO2S/c1-3-14-12(15-4-2)9-16-11-8-6-5-7-10(11)13/h5-8,12H,3-4,9H2,1-2H3

SMILES isoméricas

CCOC(CSC1=CC=CC=C1Br)OCC

PubChem CID

12045537

Peso molecular

305.23

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 Acetals Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Bromobenzene - Halobenzene - Alkylarylthioether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Acetal - Sulfenyl compound - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organobromide - Organooxygen compound - 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: 305.230 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 304.013 Da
• Monoisotopic Mass: 304.013 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 174.000
• 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

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 137105-52-3, the molecular formula is C12H17BrO2S, and the molecular weight is 305.23 g/mol. InChIKey SDZIZUSDBKSUJL-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.