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

CAS: 1778-09-2 Cat. No.: M101852 Summenformel: CH₃SC₆H₄COCH₃ Molekulargewicht: 166.24 Beilstein Registry Number: 8(4)356 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488184932

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

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

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Flammpunkt (°F): > 150°C
• Flammpunkt (°C): >150°C
• Siedepunkt (°C): 135°C/1mm
• Schmelzpunkt (°C): 80-82°C
• Molekulargewicht: 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