Methyl Phenyl Sulfoxide - ≥98%(GC) , CAS No.1193-82-4

CAS: 1193-82-4 Cat. No.: M158079 Formula: C₇H₈OS Peso molecolare: 140.2 Beilstein Registry Number: 1904980 Numero EC: 214-781-2

GRADE & PURITY ≥98%(GC)

Synonyms

methanesulfinylbenzene | Methanesulfinyl-benzene | methylsulfinylbenzene | methylsulfinyl-benzene | Benzene, (methylsulfinyl)- | (Methylsulphinyl)benzene | (Methylsulfinyl)benzene | BDBM50224814 | (S)-(Methylsulfinyl)benzene | W16288 | AKOS015840639 | met

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Panoramica

(R)-methyl phenyl sulfoxide is an important pharmaceutical intermediate
Purpose
Methyl phenyl sulfoxide has been used in the synthesis of:
isotopically labelled 1, 3-dithiane, a useful labeled synthon
nelfinavir, potent HIV-protease inhibitor
sulfoximines[4] and in studies on solvent-water partitioning

Specifications

Sinonimi

methanesulfinylbenzene | Methanesulfinyl-benzene | methylsulfinylbenzene | methylsulfinyl-benzene | Benzene, (methylsulfinyl)- | (Methylsulphinyl)benzene | (Methylsulfinyl)benzene | BDBM50224814 | (S)-(Methylsulfinyl)benzene | W16288 | AKOS015840639 | met

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature,Argon charged,Desiccated

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

504752565

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752565

Sorrisi canonici

CS(=O)C1=CC=CC=C1

IUPAC Name

methylsulfinylbenzene

InChIKey

JXTGICXCHWMCPM-UHFFFAOYSA-N

INCHI

1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3

Isomeri SMILES

CS(=O)C1=CC=CC=C1

WGK Germania

3

Peso molecolare

140.2

Beilstein

1904980

Reaxy-Rn

1904976

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1904976&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl sulfoxides
• Alternative Parents: Sulfoxides Sulfinyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl sulfoxide - Sulfoxide - Sulfinyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl group.
• External Descriptors: a small molecule

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

Obiettivi associati (non umani)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: Hygroscopic
• Indice di rifrazione: 1.5775
• Punto di infiammabilità (°F): 186.8 °F
• Punto di infiammabilità (°C): 86 °C
• Punto di ebollizione (°C): 139-140 °C/14 mmHg (lit.)
• Punto di fusione (°C): 29 °C
• Peso molecolare: 140.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 140.03 Da
• Monoisotopic Mass: 140.03 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place, desiccated, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 1193-82-4, the molecular formula is C7H8OS, and the molecular weight is 140.2 g/mol. InChIKey JXTGICXCHWMCPM-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.