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

CAS: 1778-09-2 Cat. No.: M101852 分子式: CH₃SC₆H₄COCH₃ 分子量: 166.24 Beilstein Registry Number: 8(4)356 EC番号: 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

同義語

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

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

パブケム・シド

488184932

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

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

WGKドイツ

3

分子量

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
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in Methanol
• 引火点（°F）: > 150°C
• 引火点（°C）: >150°C
• 沸点（°C）: 135°C/1mm
• 融点（°C）: 80-82°C
• 分子量: 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