2-Hydroxy-5-methylisophthalaldehyde - ≥97% , CAS No.7310-95-4

CAS: 7310-95-4 Cat. No.: H157420 Formula: C₉H₈O₃ Molecular Weight: 164.16 EC Number: 230-768-4

GRADE & PURITY ≥97%

Synonyms

5-methyl-2-hydroxy-1,3-benzenedicarboxaldehyde | Esertia | 3-Formyl-5-methylsalicylaldehyde | NSC 243727 | NSC243727 | NSC-243727 | YSZC437 | InChI=1/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H | 1,3-Benzenedicarboxaldehyde, 2-hydroxy-5-methyl- | 11N

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde (2-hydroxy-5-methylisophthalaldehyde) is a dialdehyde derivative. It has been synthesized by heating p-cresol with hexamethylenetetramine. The structure has been confirmed by 1H and 13C NMR. It is an important raw material for the synthesis of various binucleating schiff base ligand.

Specifications

Synonyms

5-methyl-2-hydroxy-1,3-benzenedicarboxaldehyde | Esertia | 3-Formyl-5-methylsalicylaldehyde | NSC 243727 | NSC243727 | NSC-243727 | YSZC437 | InChI=1/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H | 1,3-Benzenedicarboxaldehyde, 2-hydroxy-5-methyl- | 11N

Specifications & Purity

≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755553
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755553
• Canonical Smiles: CC1=CC(=C(C(=C1)C=O)O)C=O
• IUPAC Name: 2-hydroxy-5-methylbenzene-1,3-dicarbaldehyde
• InChIKey: ZBOUXALQDLLARY-UHFFFAOYSA-N
• INCHI: 1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3
• Isomeric SMILES: CC1=CC(=C(C(=C1)C=O)O)C=O
• WGK Germany: 3
• Molecular Weight: 164.16
• Reaxy-Rn: 2043960
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043960&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: Para cresols Benzoyl derivatives Toluenes Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - P-cresol - Benzoyl - Toluene - 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: 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Melt Point(°C): 128-130°C
• Molecular Weight: 164.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 164.047 Da
• Monoisotopic Mass: 164.047 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 161.000
• 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

References

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