2-Hydroxy-5-(hydroxymethyl)benzoic acid - ≥95% , CAS No.7437-20-9

CAS: 7437-20-9 Cat. No.: H729877 Summenformel: C₈H₈O₄ Molekulargewicht: 168.15 PubChem CID: 20676603

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C=C1CO)C(=O)O)O
• IUPAC Name: 2-hydroxy-5-(hydroxymethyl)benzoic acid
• InChIKey: IHKBGCFBEGPHQF-UHFFFAOYSA-N
• INCHI: 1S/C8H8O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,9-10H,4H2,(H,11,12)
• Isomere SMILES: C1=CC(=C(C=C1CO)C(=O)O)O
• PubChem CID: 20676603
• Molekulargewicht: 168.15

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 Benzyl alcohols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - Benzoic acid - Benzoyl - Benzyl alcohol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Aromatic alcohol - 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 168.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 168.000
• 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