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

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

GRADE & PURITY ≥95%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifiche e purezza

≥95%(GC)

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

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Purezza

≥95%(GC)

Nomi e identificatori

• Pubchem Sid: 504758314
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758314
• Sorrisi canonici: 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
• Isomeri SMILES: CSC1=CC=CC=C1C=O
• Peso molecolare: 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
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: Air Sensitive,Heat Sensitive
• Indice di rifrazione: 1.633
• Punto di ebollizione (°C): 141-143 °C
• Peso molecolare: 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