Methyl 2,3-Dihydroxybenzoate - ≥98% , CAS No.2411-83-8

CAS: 2411-83-8 Cat. No.: M158026 Molecular Weight: 168.15 Beilstein Registry Number: 10(4)1416 EC Number: 219-317-2

GRADE & PURITY ≥98%

Synonyms

2,3-Dihydroxybenzoic Acid Methyl Ester | 2,3-Dihydroxy-benzoic acid methyl ester | SY003495 | AKOS006281632 | Methyl 2,3-dihydroxybenzoate | Methyl 2,3-dihydroxy-benzoate | DTXSID20178836 | FT-0728769 | dihydroxy benzoic acid methyl ester | Benzoic acid,3

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

2, 3-Dihydroxybenzoic Acid Methyl Ester | 2, 3-Dihydroxy-benzoic acid methyl ester | SY003495 | AKOS006281632 | Methyl 2, 3-dihydroxybenzoate | Methyl 2, 3-dihydroxy-benzoate | DTXSID20178836 | FT-0728769 | dihydroxy benzoic acid methyl ester | Benzoic acid, 3

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C(=CC=C1)O)O
• IUPAC Name: methyl 2,3-dihydroxybenzoate
• InChIKey: DOAJWTSNTNAEIY-UHFFFAOYSA-N
• INCHI: 1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3
• Isomeric SMILES: COC(=O)C1=C(C(=CC=C1)O)O
• Molecular Weight: 168.15
• Beilstein: 10(4)1416
• Reaxy-Rn: 1637098
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1637098&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: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Catechols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen 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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 96°C/3.5mmHg(lit.)
• Melt Point(°C): 81 °C
• Molecular Weight: 168.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 168.000
• 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