2，4，6-Trihydroxyisophthalaldehyde - ≥97% , CAS No.4396-13-8

CAS: 4396-13-8 Cat. No.: T726400 Fórmula: C₈H₆O₅ Peso molecular: 182.13 PubChem CID: 11974690

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

C1=C(C(=C(C(=C1O)C=O)O)C=O)O

IUPAC Name

2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

InChIKey

XMOLQZRXGOOMRJ-UHFFFAOYSA-N

INCHI

1S/C8H6O5/c9-2-4-6(11)1-7(12)5(3-10)8(4)13/h1-3,11-13H

SMILES isoméricas

C1=C(C(=C(C(=C1O)C=O)O)C=O)O

PubChem CID

11974690

Peso molecular

182.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Benzenetriols and derivatives
        • Level5 Phloroglucinols and derivatives
          • Level6 Acylphloroglucinols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Benzenetriols and derivatives
• Intermediate Tree Nodes: Phloroglucinols and derivatives
• Direct Parent: Acylphloroglucinols and derivatives
• Alternative Parents: Hydroxybenzaldehydes Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylphloroglucinol derivative - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aryl-aldehyde - Monocyclic benzene moiety - Vinylogous acid - Polyol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aldehyde - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as acylphloroglucinols and derivatives. These are phloroglucinol derivatives characterized by the presence of a COR 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

Propriedades químicas e físicas

• Peso molecular: 182.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 182.022 Da
• Monoisotopic Mass: 182.022 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 185.000
• 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