Gentisic acid sodium salt hydrate - ≥98% , CAS No.4955-90-2

CAS: 4955-90-2 Cat. No.: S133721 Peso molecular: 176.10(as Anhydrous) Número EC: 225-598-2 PubChem CID: 23663629

GRADE & PURITY ≥98%

Synonyms

Legential | W-106020 | C7H5NaO4 | DX2PUD5H82 | SODIUM GENTISATE [WHO-DD] | 1, 3-Bis(hydroxymethyl)-2-benzimidazolinone | 5-Hydroxysalicylate sodium | GENTISATE SODIUM | Gentisato sodico | UNII-DX2PUD5H82 | Natrii gentisas | Benzoic acid, 2,5-dihydroxy-, s

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Descripción general

Reactant involved in oxidative coupling reactions followed by the product use as an antioxidant and tyrosinase inhibitor.

Specifications

Sinónimos

Legential | W-106020 | C7H5NaO4 | DX2PUD5H82 | SODIUM GENTISATE [WHO-DD] | 1, 3-Bis(hydroxymethyl)-2-benzimidazolinone | 5-Hydroxysalicylate sodium | GENTISATE SODIUM | Gentisato sodico | UNII-DX2PUD5H82 | Natrii gentisas | Benzoic acid, 2, 5-dihydroxy-, s

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated, Cool

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488200387
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200387
• Sonrisas canónicas: C1=CC(=C(C=C1O)C(=O)[O-])O.[Na+]
• IUPAC Name: sodium;2,5-dihydroxybenzoate
• InChIKey: MOIJZWWOFOQFMH-UHFFFAOYSA-M
• INCHI: 1S/C7H6O4.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,8-9H,(H,10,11);/q;+1/p-1
• Isómeros SMILES: C1=CC(=C(C=C1O)C(=O)[O-])O.[Na+]
• WGK Alemania: 3
• CAS alternativo: 4955-90-2,106120-03-0,490-79-9 (Parent)
• PubChem CID: 23663629
• Peso molecular: 176.10(as Anhydrous)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Salicylic acids Benzoic acids Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acid salts Carboxylic acids Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dihydroxybenzoic acid - Hydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Benzoic acid - Benzoyl - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - 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 hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

• Solubilidad: Soluble in water; Soluble in Methanol
• Peso molecular: 176.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 176.009 Da
• Monoisotopic Mass: 176.009 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 161.000
• 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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