Methyl 3-hydroxy-5-methoxybenzoate - ≥97% , CAS No.19520-74-2

CAS: 19520-74-2 Cat. No.: M191858 Formule: C₉H₁₀O₄ Poids moléculaire: 182.18

GRADE & PURITY ≥97%

Synonyms

MNWFENBPJIWZOZ-UHFFFAOYSA-N | SCHEMBL55814 | MFCD00601487 | 3-methoxy-5-hydroxybenzoic acid methyl ester | AKOS006272525 | EN300-125340 | methyl 3-hydroxy-5-methoxybenzoate | methyl3-hydroxy-5-methoxybenzoate | A880152 | Benzoic acid, 3-hydroxy-5-methoxy-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

MNWFENBPJIWZOZ-UHFFFAOYSA-N | SCHEMBL55814 | MFCD00601487 | 3-methoxy-5-hydroxybenzoic acid methyl ester | AKOS006272525 | EN300-125340 | methyl 3-hydroxy-5-methoxybenzoate | methyl3-hydroxy-5-methoxybenzoate | A880152 | Benzoic acid, 3-hydroxy-5-methoxy-

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

COC1=CC(=CC(=C1)O)C(=O)OC

IUPAC Name

methyl 3-hydroxy-5-methoxybenzoate

InChIKey

MNWFENBPJIWZOZ-UHFFFAOYSA-N

INCHI

1S/C9H10O4/c1-12-8-4-6(9(11)13-2)3-7(10)5-8/h3-5,10H,1-2H3

Isomères SMILES

COC1=CC(=CC(=C1)O)C(=O)OC

Poids moléculaire

182.18

Reaxy-Rn

2210852

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210852&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 M-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: m-Hydroxybenzoic acid esters Methoxyphenols Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - M-methoxybenzoic acid or derivatives - Benzoate ester - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 182.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.058 Da
• Monoisotopic Mass: 182.058 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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