3,4,5-Trihydroxybenzaldehyde monohydrate - ≥97% , CAS No.207742-88-9

CAS: 207742-88-9 Cat. No.: T168487 Summenformel: (HO)₃C₆H₂CHO·H₂O Molekulargewicht: 172.14 EG-Nummer: 626-905-6 PubChem CID: 16211737

GRADE & PURITY ≥97%

Synonyms

Benzaldehyde, 3,4,5-trihydroxy-, hydrate (1:1) | DTXSID90583473 | A2935 | SCHEMBL36578 | 2-(2-phenylaziridin-1-yl)ethanol | FT-0614152 | 3,4,5-Trihydroxybenzaldehyde monohydrate | 3,4,5-Trihydroxybenzaldehyde monohydrate, 98% | 3,4,5-Trihydroxybenzaldehyd

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyme

Benzaldehyde, 3,4,5-trihydroxy-, hydrate (1:1) | DTXSID90583473 | A2935 | SCHEMBL36578 | 2-(2-phenylaziridin-1-yl)ethanol | FT-0614152 | 3,4,5-Trihydroxybenzaldehyde monohydrate | 3,4,5-Trihydroxybenzaldehyde monohydrate, 98% | 3,4,5-Trihydroxybenzaldehyd

Spezifikationen & Reinheit

≥97%

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504768137
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768137
• Kanonisches Lächeln: C1=C(C=C(C(=C1O)O)O)C=O.O
• IUPAC Name: 3,4,5-trihydroxybenzaldehyde;hydrate
• InChIKey: OSEOMYNJYKADOS-UHFFFAOYSA-N
• INCHI: 1S/C7H6O4.H2O/c8-3-4-1-5(9)7(11)6(10)2-4;/h1-3,9-11H;1H2
• Isomere SMILES: C1=C(C=C(C(=C1O)O)O)C=O.O
• WGK Deutschland: 3
• PubChem CID: 16211737
• Molekulargewicht: 172.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenols
      • Subclass Benzenetriols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenols
• Subclass: Benzenetriols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrogallols and derivatives
• Alternative Parents: Hydroxybenzaldehydes Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Pyrogallol derivative - Benzoyl - Benzaldehyde - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aryl-aldehyde - Monocyclic benzene moiety - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrogallols and derivatives. These are compounds containing a 1,2,3-trihydroxybenzene moiety.
• 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

• Empfindlichkeit: air sensitive
• Schmelzpunkt (°C): 218 °C
• Molekulargewicht: 172.130 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 172.037 Da
• Monoisotopic Mass: 172.037 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 135.000
• 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: 2

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