3-Methylthioanisol - ≥95% , CAS No.4886-77-5

CAS: 4886-77-5 Cat. No.: M351262 Summenformel: C₈H₁₀S Molekulargewicht: 138.23 EG-Nummer: 673-597-4

QUALITÄT & REINHEIT ≥95%

Synonyms

3-Methyl methylthiophenol | 3-Methylbenzenethiol, S-methyl- | Methyl m-tolyl sulfide | Benzene, 1-methyl-3-(methylthio)- | HCQVSQDSAZSABA-UHFFFAOYSA- | FT-0650426 | 1-methyl-3-methylsulfanylbenzene | 1-Methyl-3-methylsulfanyl-benzene | Benzene,1-methyl-3-

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

3-Methyl methylthiophenol | 3-Methylbenzenethiol, S-methyl- | Methyl m-tolyl sulfide | Benzene, 1-methyl-3-(methylthio)- | HCQVSQDSAZSABA-UHFFFAOYSA- | FT-0650426 | 1-methyl-3-methylsulfanylbenzene | 1-Methyl-3-methylsulfanyl-benzene | Benzene,1-methyl-3-

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

488182661

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182661

Kanonisches Lächeln

CC1=CC(=CC=C1)SC

IUPAC Name

1-methyl-3-methylsulfanylbenzene

InChIKey

HCQVSQDSAZSABA-UHFFFAOYSA-N

INCHI

1S/C8H10S/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3

Isomere SMILES

CC1=CC(=CC=C1)SC

Molekulargewicht

138.23

Reaxy-Rn

2040355

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040355&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Klasse Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Klasse: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Toluenes Alkylarylthioethers Sulfenyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Alkylarylthioether - Toluene - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

• Brechungsindex: n20D1.56 (Predicted)
• Siedepunkt (°C): 91-94° C at 15 mmHg
• Schmelzpunkt (°C): -6.05° C (Predicted)
• Molekulargewicht: 138.230 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 138.05 Da
• Monoisotopic Mass: 138.05 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 80.600
• 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

Häufig gestellte Fragen

How is this product shipped?

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

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 4886-77-5, the molecular formula is C8H10S, and the molecular weight is 138.23 g/mol. InChIKey HCQVSQDSAZSABA-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.