2-Hydroxy-5-(methylthio)benzaldehyde - ≥97% , CAS No.67868-84-2

CAS: 67868-84-2 Cat. No.: H726822 Summenformel: C₈H₈O₂S Molekulargewicht: 168.21 PubChem CID: 12433397

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CSC1=CC(=C(C=C1)O)C=O
• IUPAC Name: 2-hydroxy-5-methylsulfanylbenzaldehyde
• InChIKey: UEFUHPOUXWUJPA-UHFFFAOYSA-N
• INCHI: 1S/C8H8O2S/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3
• Isomere SMILES: CSC1=CC(=C(C=C1)O)C=O
• PubChem CID: 12433397
• Molekulargewicht: 168.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Aldehydes
          • Ebene6 Aryl-aldehydes
            • Ebene7 Benzaldehydes
              • Ebene8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Thiophenol ethers Benzoyl derivatives Alkylarylthioethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Aryl thioether - Benzoyl - Thiophenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Thioether - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl 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

• Molekulargewicht: 168.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.025 Da
• Monoisotopic Mass: 168.025 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• 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