Sodium 4-Hydroxy-3-methoxybenzoate - ≥98% , CAS No.28508-48-7

CAS: 28508-48-7 Cat. No.: S161403 Peso molecular: 190.13 PubChem CID: 23675709

GRADE & PURITY ≥98%

Synonyms

AS-69322 | FT-0693939 | H0265 | DTXSID00635497 | AKOS016846155 | CHEBI:132748 | Benzoic acid, 4-hydroxy-3-methoxy-, sodium salt (1:1) | 4-Hydroxy-3-methoxybenzoic Acid Sodium Salt | Sodium4-Hydroxy-3-methoxybenzoate | D90828 | Sodium Vanillate | sodium;4-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-69322 | FT-0693939 | H0265 | DTXSID00635497 | AKOS016846155 | CHEBI:132748 | Benzoic acid, 4-hydroxy-3-methoxy-, sodium salt (1:1) | 4-Hydroxy-3-methoxybenzoic Acid Sodium Salt | Sodium4-Hydroxy-3-methoxybenzoate | D90828 | Sodium Vanillate | sodium;4-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488200482
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200482
• Sonrisas canónicas: COC1=C(C=CC(=C1)C(=O)[O-])O.[Na+]
• IUPAC Name: sodium;4-hydroxy-3-methoxybenzoate
• InChIKey: ZFRVFUWCVYLUIH-UHFFFAOYSA-M
• INCHI: 1S/C8H8O4.Na/c1-12-7-4-5(8(10)11)2-3-6(7)9;/h2-4,9H,1H3,(H,10,11);/q;+1/p-1
• Isómeros SMILES: COC1=C(C=CC(=C1)C(=O)[O-])O.[Na+]
• PubChem CID: 23675709
• Peso molecular: 190.13
• Reaxy-Rn: 9520930

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase 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
• Clase: 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: Methoxyphenols Hydroxybenzoic acid derivatives Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid salts Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - Benzoic acid - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Carboxylic acid salt - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Ether - Organic sodium salt - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 190.130 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 190.024 Da
• Monoisotopic Mass: 190.024 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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: 2

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