4-(Methylthio)benzonitrile - ≥98% , CAS No.21382-98-9

CAS: 21382-98-9 Cat. No.: M101849 Fórmula: C₈H₇NS Peso molecular: 149.21 Número EC: 628-745-2

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1145161 | 4-cyanothioanisole | 4-cyano-thioanisole | J-513777 | WAA38298 | Benzonitrile, 4-(methylthio)- | 4-Methylthio benzonitrile | L-alpha-Aminopropionate | FT-0616818 | EN300-185376 | STL253599 | 4-(Methylsulfanyl)benzonitrile # | MFCD00010381

Storage

Room temperature

Shipped In

Normal

Descripción general

General description：

Surface-enhanced Raman scattering of 4-(methylthio)benzonitrile adsorbed on silver surface has been investigated.

application：
4-(Methylthio)benzonitrile was used in the preparation of 4-cyanobenzenethiol.

Specifications

Sinónimos

SCHEMBL1145161 | 4-cyanothioanisole | 4-cyano-thioanisole | J-513777 | WAA38298 | Benzonitrile, 4-(methylthio)- | 4-Methylthio benzonitrile | L-alpha-Aminopropionate | FT-0616818 | EN300-185376 | STL253599 | 4-(Methylsulfanyl)benzonitrile # | MFCD00010381

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488190520

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190520

Sonrisas canónicas

CSC1=CC=C(C=C1)C#N

IUPAC Name

4-methylsulfanylbenzonitrile

InChIKey

RPVGEEHGKIFQFO-UHFFFAOYSA-N

INCHI

1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3

Isómeros SMILES

CSC1=CC=C(C=C1)C#N

WGK Alemania

3

Número ONU

3439

Peso molecular

149.21

Reaxy-Rn

2079565

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2079565&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Sulfenyl compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Benzonitrile - Alkylarylthioether - Sulfenyl compound - Thioether - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water
• Punto de ebullición (°C): 272°C
• Punto de fusión (°C): 59-64 °C
• Peso molecular: 149.210 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 149.03 Da
• Monoisotopic Mass: 149.03 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 139.000
• 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