5-Ethyl-2-hydroxybenzoic Acid - ≥97% , CAS No.51-27-4

CAS: 51-27-4 Cat. No.: E697693 Summenformel: C₉H₁₀O₃ Molekulargewicht: 166.17

GRADE & PURITY ≥97%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%

Produkteigenschaften

ALogP

3.2

Namen und Kennungen

Kanonisches Lächeln

CCC1=CC(=C(C=C1)O)C(=O)O

IUPAC Name

5-ethyl-2-hydroxybenzoic acid

InChIKey

WYIAFSIUYJGIPU-UHFFFAOYSA-N

INCHI

1S/C9H10O3/c1-2-6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3,(H,11,12)

Isomere SMILES

CCC1=CC(=C(C=C1)O)C(=O)O

Molekulargewicht

166.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Hydroxybenzoic acid derivatives
          • Ebene6 Salicylic acid and derivatives
            • Ebene7 Salicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylic acids
• Alternative Parents: Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - Benzoic acid - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air sensitive
• Schmelzpunkt (°C): 76 °C
• Molekulargewicht: 166.170 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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