2-(Methylthio)benzaldehyde - ≥95%(GC) , CAS No.7022-45-9

CAS: 7022-45-9 Cat. No.: M157862 Fórmula: C₈H₈OS Peso molecular: 152.21 Beilstein Registry Number: 8(3)195

GRADE & PURITY ≥95%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥95%(GC)

Nombres e identificadores

Pubchem Sid

504758314

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758314

Sonrisas canónicas

CSC1=CC=CC=C1C=O

IUPAC Name

2-methylsulfanylbenzaldehyde

InChIKey

XIOBUABQJIVPCQ-UHFFFAOYSA-N

INCHI

1S/C8H8OS/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3

Isómeros SMILES

CSC1=CC=CC=C1C=O

Peso molecular

152.21

Beilstein

8(3)195

Reaxy-Rn

2040672

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040672&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Thiophenol ethers Benzaldehydes Alkylarylthioethers Vinylogous thioesters Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Benzaldehyde - Benzoyl - Thiophenol ether - Alkylarylthioether - Aryl-aldehyde - Vinylogous thioester - Thioether - Sulfenyl compound - Aldehyde - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

• Sensibilidad: Air Sensitive,Heat Sensitive
• Índice de refracción: 1.633
• Punto de ebullición (°C): 141-143 °C
• Peso molecular: 152.220 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 152.03 Da
• Monoisotopic Mass: 152.03 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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