4′-(Methylthio)acetophenone - ≥97% , CAS No.1778-09-2

CAS: 1778-09-2 Cat. No.: M101852 Fórmula: CH₃SC₆H₄COCH₃ Peso molecular: 166.24 Beilstein Registry Number: 8(4)356 Número CE: 217-213-1

GRADE & PURITY ≥97%

Synonyms

1-(4-Methylsulphanylphenyl)-1-ethanone | EINECS 217-213-1 | Disulfoton disulide | DTXSID3075129 | F14884 | 4'-(Methylthio)acetophenone, 97% | 1-[4-(Methylsulfanyl)phenyl]ethanone # | A3943 | W-107825 | 1-[4-(methylsulfanyl)phenyl]ethan-1-one | SCHEMBL1953

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-(4-Methylsulphanylphenyl)-1-ethanone | EINECS 217-213-1 | Disulfoton disulide | DTXSID3075129 | F14884 | 4'-(Methylthio)acetophenone, 97% | 1-[4-(Methylsulfanyl)phenyl]ethanone # | A3943 | W-107825 | 1-[4-(methylsulfanyl)phenyl]ethan-1-one | SCHEMBL1953

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

488184932

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184932

Sorrisos canónicos

CC(=O)C1=CC=C(C=C1)SC

IUPAC Name

1-(4-methylsulfanylphenyl)ethanone

InChIKey

JECUZQLBQKNEMW-UHFFFAOYSA-N

INCHI

1S/C9H10OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3

SMILES isoméricas

CC(=O)C1=CC=C(C=C1)SC

WGK Alemanha

3

Peso molecular

166.24

Beilstein

8(4)356

Reaxy-Rn

1860517

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1860517&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Thiophenol ethers Benzoyl derivatives Aryl alkyl ketones Alkylarylthioethers Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl thioether - Aryl alkyl ketone - Thiophenol ether - Benzoyl - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

• Solubilidade: Soluble in Methanol
• Ponto de inflamação (°F): > 150°C
• Ponto de inflamação (°C): >150°C
• Ponto de ebulição (°C): 135°C/1mm
• Ponto de fusão (°C): 80-82°C
• Peso molecular: 166.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 166.045 Da
• Monoisotopic Mass: 166.045 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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