2-Hydroxy-5-(phenylethynyl)benzoic acid - ≥95% , CAS No.32192-74-8

CAS: 32192-74-8 Cat. No.: H1336048 Summenformel: C₁₅H₁₀O₃ Molekulargewicht: 238.25 PubChem CID: 4344716

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C=C1)C#CC2=CC(=C(C=C2)O)C(=O)O
• IUPAC Name: 2-hydroxy-5-(2-phenylethynyl)benzoic acid
• InChIKey: KMDHRTJLNUICNY-UHFFFAOYSA-N
• INCHI: 1S/C15H10O3/c16-14-9-8-12(10-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-5,8-10,16H,(H,17,18)
• Isomere SMILES: C1=CC=C(C=C1)C#CC2=CC(=C(C=C2)O)C(=O)O
• PubChem CID: 4344716
• Molekulargewicht: 238.25

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 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 - 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 238.240 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 238.063 Da
• Monoisotopic Mass: 238.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 356.000
• 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