3,4-Dihydroxybenzaldehyde - ≥98% , CAS No.139-85-5

CAS: 139-85-5 Cat. No.: D108634 Formule: C₇H₆O₃ Poids moléculaire: 138.12 Beilstein Registry Number: 774381 Numéro CE: 205-377-7

QUALITÉ & PURETÉ ≥98%

Synonyms

3,4-DHBAOP | 4,5-Dihydroxybenzaldehyde | NCGC00180319-01 | MEGxm0_000158 | PS-5533 | ACon1_001620 | UNII-4PVP2HCH4T | BCP00880 | EN300-17568 | STL146017 | Z56957508 | catechaldehyde | MFCD00003370 | s3952 | D-3480 | Q411602 | PROTOCATECHUALDEHYDE [MI] | 3

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

Normal

Vue d’ensemble

3,4-Dihydroxybenzaldehyde can be used as a reactant for the synthesis of:

• Copolymers containing poly(p-phenylenevinylene) chromophore to be used in light-emitting electrochemical cell.

• 2-Arylbenzothiazoles with potential application as anti-cancer agents against human colon cancer cells.

• Variety of thiazolidin-4-one ring systems having antimicrobial activity.

• Bis-Schiff bases of isatins which can be used as antiglycating agents.

Spécifications

Synonymes

3,4-DHBAOP | 4,5-Dihydroxybenzaldehyde | NCGC00180319-01 | MEGxm0_000158 | PS-5533 | ACon1_001620 | UNII-4PVP2HCH4T | BCP00880 | EN300-17568 | STL146017 | Z56957508 | catechaldehyde | MFCD00003370 | s3952 | D-3480 | Q411602 | PROTOCATECHUALDEHYDE [MI] | 3

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Protected from light,Room temperature,Argon charged,Desiccated

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488180878

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180878

Sourires canoniques

C1=CC(=C(C=C1C=O)O)O

IUPAC Name

3,4-dihydroxybenzaldehyde

InChIKey

IBGBGRVKPALMCQ-UHFFFAOYSA-N

INCHI

1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

Isomères SMILES

C1=CC(=C(C=C1C=O)O)O

WGK Allemagne

3

RTECS

UL0380000

Poids moléculaire

138.12

Beilstein

774381

Reaxy-Rn

774381

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774381&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Catechols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Catechol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
• External Descriptors: an aryl aldehyde

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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water(6.3g/L).Solubility in Methanol almost transparency.Soluble in ethanol
• Sensibilité: heat and air sensitive
• Point de fusion (°C): 153-154°C
• Poids moléculaire: 138.120 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 138.032 Da
• Monoisotopic Mass: 138.032 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 124.000
• 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