5-Chloro-2-hydroxy-4-methylbenzaldehyde - ≥95% , CAS No.3328-68-5

CAS: 3328-68-5 Cat. No.: C695963 Summenformel: C₈H₇ClO₂ Molekulargewicht: 170.59 EG-Nummer: 630-908-8 PubChem CID: 2735740

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CC1=CC(=C(C=C1Cl)C=O)O

IUPAC Name

5-chloro-2-hydroxy-4-methylbenzaldehyde

InChIKey

TVDVRKLTHSTZTH-UHFFFAOYSA-N

INCHI

1S/C8H7ClO2/c1-5-2-8(11)6(4-10)3-7(5)9/h2-4,11H,1H3

Isomere SMILES

CC1=CC(=C(C=C1Cl)C=O)O

PubChem CID

2735740

Molekulargewicht

170.59

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: P-chlorophenols Meta cresols Benzoyl derivatives Toluenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - 4-chlorophenol - Benzoyl - M-cresol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Organochloride - Hydrocarbon derivative - Organic oxide - Organohalogen compound - 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: 170.590 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.013 Da
• Monoisotopic Mass: 170.013 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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