4-Methoxy-4'-thiomethylbenzophenone , CAS No.54118-72-8

CAS: 54118-72-8 Cat. No.: M953167 Formule: C₁₅H₁₄O₂S Poids moléculaire: 258.34 PubChem CID: 21476634

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

COC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)SC

IUPAC Name

(4-methoxyphenyl)-(4-methylsulfanylphenyl)methanone

InChIKey

MBBNMEDIJUBJMA-UHFFFAOYSA-N

INCHI

1S/C15H14O2S/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3

Isomères SMILES

COC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)SC

PubChem CID

21476634

Poids moléculaire

258.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Thiophenol ethers Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkylarylthioethers Alkyl aryl ethers Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Anisole - Phenoxy compound - Benzoyl - Aryl thioether - Phenol ether - Thiophenol ether - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Alkylarylthioether - Ketone - Thioether - Sulfenyl compound - Ether - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 258.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 258.071 Da
• Monoisotopic Mass: 258.071 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 264.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

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

The CAS Number is 54118-72-8, the molecular formula is C15H14O2S, and the molecular weight is 258.34 g/mol. InChIKey MBBNMEDIJUBJMA-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.