Methyl 3-hydroxybenzoate - ≥99% , CAS No.19438-10-9

CAS: 19438-10-9 Cat. No.: M111070 Molecular Weight: 152.15 Beilstein Registry Number: 2208129 EC Number: 243-071-5

GRADE & PURITY ≥99%

Synonyms

3-Hydroxybenzoic acid methyl ester | 3-hydroxy-benzoic acid methyl ester | AM20060315 | 4-Bromophenylalanine | AB7533 | EINECS 243-071-5 | Methyl 3-hydroxybenzoate, 99% | CCG-357318 | Methyl m-hydroxybenzoate | Benzoic acid, m-hydroxy-, methyl ester | Met

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Hydroxybenzoic acid methyl ester | 3-hydroxy-benzoic acid methyl ester | AM20060315 | 4-Bromophenylalanine | AB7533 | EINECS 243-071-5 | Methyl 3-hydroxybenzoate, 99% | CCG-357318 | Methyl m-hydroxybenzoate | Benzoic acid, m-hydroxy-, methyl ester | Met

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488186471
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186471
• Canonical Smiles: COC(=O)C1=CC(=CC=C1)O
• IUPAC Name: methyl 3-hydroxybenzoate
• InChIKey: YKUCHDXIBAQWSF-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=CC=C1)O
• WGK Germany: 3
• Molecular Weight: 152.15
• Beilstein: 2208129
• Reaxy-Rn: 2208129
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208129&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: Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform, dimetyl Sulfoxide,ethanol and methanol.
• Boil Point(°C): 280-281 °C/709 mmHg
• Melt Point(°C): 70-74°C
• Molecular Weight: 152.150 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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

1. Zhimin Gong, Gaobo Wang, Shuai Shao, Mengjie Wang, Kun Lu, Shixiang Gao.  (2021)  Co-degradation of coexisting pollutants methylparaben (mediators) and amlodipine in enzyme-mediator systems: Insight into the mediating mechanism.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:34523479] [10.1016/j.jhazmat.2021.127112]