2,4-Dihydroxybenzaldehyde - ≥98% , CAS No.95-01-2

CAS: 95-01-2 Cat. No.: D106474 Formula: C₇H₆O₃ Molecular Weight: 138.12 Beilstein Registry Number: 878548 EC Number: 202-383-1

GRADE & PURITY ≥98%

Synonyms

.beta.-Resorcylaldehyde | A934060 | 2,4-Dihydroxybezaldehyde | EN300-21460 | Resorcinal | 2,4-dihydoxy-benzaldehyde | 2,4-dihydroxy benzaldehyde | AI3-24367 | beta-Resorcylaldehyde | F11148 | Z104497974 | Q27121977 | Beta-resorcyl aldehyde | 2,4,-dihydrox

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2,4-Dihydroxybenzaldehyde undergoes regioselective mono-benzylation reaction under extremely mild basic conditions. It undergoes condensation reaction with isonicotinic acid hydrazide in methanol to yield 2,4-dihydroxybenzaldehyde isonicotinoyl hydrazone, a new fluorescent reagent.
Usually used in two-step synthesis of ethyl 3,5-dibromo-2,4-dihydroxycinnamate.

Specifications

Synonyms

.beta.-Resorcylaldehyde | A934060 | 2,4-Dihydroxybezaldehyde | EN300-21460 | Resorcinal | 2,4-dihydoxy-benzaldehyde | 2,4-dihydroxy benzaldehyde | AI3-24367 | beta-Resorcylaldehyde | F11148 | Z104497974 | Q27121977 | Beta-resorcyl aldehyde | 2,4,-dihydrox

Specifications & Purity

≥98%

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488180337

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180337

Canonical Smiles

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

IUPAC Name

2,4-dihydroxybenzaldehyde

InChIKey

IUNJCFABHJZSKB-UHFFFAOYSA-N

INCHI

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

Isomeric SMILES

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

WGK Germany

3

RTECS

VH3600000

UN Number

1988

Molecular Weight

138.12

Beilstein

878548

Reaxy-Rn

878548

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878548&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Resorcinols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Resorcinol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - 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: dihydroxybenzaldehyde

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

Associated Targets(Human)

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

Discover Target: CYP19A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water. Solubility in methanol is almost transparent. Easily soluble in alcohol, ethyl ether, chloroform, glacial acetic acid. Insoluble in benzene and easily decomposes under strong acid strong alkali.
• Sensitivity: Air sensitive
• Boil Point(°C): 228°C/22mmHg
• Melt Point(°C): 134-139°C
• Molecular Weight: 138.120 g/mol
• XLogP3: 1.500
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 95-01-2, the molecular formula is C7H6O3, and the molecular weight is 138.12 g/mol. InChIKey IUNJCFABHJZSKB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.