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

CAS: 51-27-4 Cat. No.: E697693 分子式: C₉H₁₀O₃ 分子量: 166.17

GRADE & PURITY ≥97%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥97%

製品の性質

ALogP

3.2

名前と識別子

カノニカル・スマイル

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)

異性体SMILES

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

分子量

166.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 感度: Air sensitive
• 融点（°C）: 76 °C
• 分子量: 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