Sodium benzoate - PharmPure™, ChP, pharmaceutical grade , CAS No.532-32-1

CAS: 532-32-1 Cat. No.: S104128 Formula: C₆H₅COONa Molecular Weight: 144.10 Beilstein Registry Number: 3572467 EC Number: 208-534-8

GRADE & PURITY PharmPure™, ChP, Pharmaceutical grade

Synonyms

Benzoic Acid Sodium Salt

Storage

Room temperature

Shipped In

Normal

Overview

Sodium benzoate is a reagent used in the synthesis of benzene-based derivatives, specifically 5-pyrazolinone derivatives, and aminoflavones and trihydroxybenzoyl flavanoid analogs.A benzene compound used as a synthetic reagent.

Specifications

Synonyms

Benzoic Acid Sodium Salt

Specifications & Purity

PharmPure™, ChP, pharmaceutical grade

Storage

Room temperature

Shipped In

Normal

Grade

ChP, Pharmaceutical grade, PharmPure™

Names and Identifiers

Pubchem Sid

504758990

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758990

Canonical Smiles

C1=CC=C(C=C1)C(=O)[O-].[Na+]

IUPAC Name

sodium;benzoate

InChIKey

WXMKPNITSTVMEF-UHFFFAOYSA-M

INCHI

1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1

Isomeric SMILES

C1=CC=C(C=C1)C(=O)[O-].[Na+]

WGK Germany

1

RTECS

DH6650000

Molecular Weight

144.10

Beilstein

3572467

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Carboxylic acid salt - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA5A Tclin Carbonic anhydrase VA (1168 Activities)

Discover Target: CA5A

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CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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FFAR3 Tchem Free fatty acid receptor 3 (304 Activities)

Discover Target: FFAR3

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Associated Targets(non-human)

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Carbonic anhydrase (69 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water and alcohol.
• Sensitivity: Moisture sensitive.
• Flash Point(°C): >100°C
• Melt Point(°C): 436 °C
• Molecular Weight: 144.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 144.019 Da
• Monoisotopic Mass: 144.019 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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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