3,4-Dihydroxy-5-methoxy-benzoic acid - ≥97% , CAS No.3934-84-7

CAS: 3934-84-7 Cat. No.: D332435 Peso molecular: 184.15 Beilstein Registry Number: 2695762 Número EC: 223-512-8

GRADE & PURITY ≥97%

Synonyms

3,4-Dihydroxy-5-methoxybenzoic acid, AldrichCPR | 5-hydroxyvanillic acid | AKOS005256836 | gallic acid 3-methyl ether | KWCCUYSXAYTNKA-UHFFFAOYSA-N | DS-4064 | methylgallic acid,3-o- | 4,5-dihydroxy-3-methoxybenzoic acid | C05616 | SY101288 | 3-methylgall

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

3, 4-Dihydroxy-5-methoxybenzoic acid, AldrichCPR | 5-hydroxyvanillic acid | AKOS005256836 | gallic acid 3-methyl ether | KWCCUYSXAYTNKA-UHFFFAOYSA-N | DS-4064 | methylgallic acid, 3-o- | 4, 5-dihydroxy-3-methoxybenzoic acid | C05616 | SY101288 | 3-methylgall

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ACTIVATOR

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504752947
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752947
• Sonrisas canónicas: COC1=CC(=CC(=C1O)O)C(=O)O
• IUPAC Name: 3,4-dihydroxy-5-methoxybenzoic acid
• InChIKey: KWCCUYSXAYTNKA-UHFFFAOYSA-N
• INCHI: 1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
• Isómeros SMILES: COC1=CC(=CC(=C1O)O)C(=O)O
• Peso molecular: 184.15
• Beilstein: 2695762
• Reaxy-Rn: 2695762
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2695762&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives Methoxyphenols Benzoic acids Phenoxy compounds Methoxybenzenes Catechols Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - Methoxyphenol - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Catechol - Phenol ether - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
• External Descriptors: catechols - benzoic acids

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

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol and ethyl acetate.
• Índice de refracción: n20D1.63 (Predicted)
• Punto de ebullición (°C): 433.72° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 216-218° C
• Peso molecular: 184.150 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 184.037 Da
• Monoisotopic Mass: 184.037 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 193.000
• 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