Sodium nifurstyrenate - ≥95% , CAS No.54992-23-3

CAS: 54992-23-3 Cat. No.: S1002560 PubChem CID: 6441068

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C=CC2=CC=C(O2)[N+](=O)[O-])C(=O)[O-].[Na+]
• IUPAC Name: sodium;4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoate
• InChIKey: FGNXRHWAZABZSZ-ZIKNSQGESA-M
• INCHI: 1S/C13H9NO5.Na/c15-13(16)10-4-1-9(2-5-10)3-6-11-7-8-12(19-11)14(17)18;/h1-8H,(H,15,16);/q;+1/p-1/b6-3+
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C2=CC=C(O2)[N+](=O)[O-])C(=O)[O-].[Na+]
• Alternate CAS: 54992-23-3,1534-38-9 (Parent)
• PubChem CID: 6441068
• MeSH Entry Terms: beta-(5-nitro-2-furyl)-p-carboxystyrene;nifurstyrenic acid;nifurstyrenic acid, sodium salt;NSA-Na;sodium nifurstyrenate

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: Styrenes Benzoyl derivatives Nitroaromatic compounds Nitrofurans Heteroaromatic compounds Carboxylic acid salts Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboxylic acids Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic sodium salts Organic zwitterions Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Nitroaromatic compound - Benzoyl - 2-nitrofuran - Styrene - Furan - Heteroaromatic compound - Carboxylic acid salt - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Oxacycle - Carboxylic acid - Organic oxoazanium - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organic zwitterion - Organic sodium salt - Organic salt - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 281.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 281.03 Da
• Monoisotopic Mass: 281.03 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 362.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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