Methyl 4-formyl-3-hydroxybenzoate - ≥95% , CAS No.24589-98-8

CAS: 24589-98-8 Cat. No.: M588382 Molecular Weight: 180.16 EC Number: 832-271-3

GRADE & PURITY ≥95%

Synonyms

ZAA58998 | AKOS022640436 | MFCD17015455 | Z1255397942 | methyl 4-formyl-3-hydroxybenzoate | METHYL 4-FORMYL-3-HYDOXYBENZOATE | Methyl 3-hydroxy-4-formylbenzoate | 2-hydroxy-4-methoxycarbonylbenzaldehyde | 4-Carbomethoxysalicylaldehyde | OMCTZIDLDSYPOA-UHF

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

ZAA58998 | AKOS022640436 | MFCD17015455 | Z1255397942 | methyl 4-formyl-3-hydroxybenzoate | METHYL 4-FORMYL-3-HYDOXYBENZOATE | Methyl 3-hydroxy-4-formylbenzoate | 2-hydroxy-4-methoxycarbonylbenzaldehyde | 4-Carbomethoxysalicylaldehyde | OMCTZIDLDSYPOA-UHF

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504767628
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767628
• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)C=O)O
• IUPAC Name: methyl 4-formyl-3-hydroxybenzoate
• InChIKey: OMCTZIDLDSYPOA-UHFFFAOYSA-N
• INCHI: 1S/C9H8O4/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-5,11H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)C=O)O
• Molecular Weight: 180.16
• Reaxy-Rn: 2644033
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2644033&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: Hydroxybenzaldehydes Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aryl-aldehyde - Phenol - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Aldehyde - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy 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

Chemical and Physical Properties

• Molecular Weight: 180.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 180.042 Da
• Monoisotopic Mass: 180.042 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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