Sodium 4-ethynylbenzoate - ≥97% , CAS No.144693-65-2

CAS: 144693-65-2 Cat. No.: S299909 Peso molecular: 168.13 Número EC: 681-063-7 PubChem CID: 23720426

GRADE & PURITY ≥97%

Synonyms

A808265 | DTXSID20635813 | AKOS015909274 | sodium4-ethynylbenzoate | AKOS005258399 | Benzoic acid, 4-ethynyl-, sodium salt (1:1) | VXBLAFDQGACQAR-UHFFFAOYSA-M | FT-0618435 | 4-Ethynylbenzoic acid sodium | Benzoic acid,4-ethynyl-, sodium salt (1:1) | sodiu

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A808265 | DTXSID20635813 | AKOS015909274 | sodium4-ethynylbenzoate | AKOS005258399 | Benzoic acid, 4-ethynyl-, sodium salt (1:1) | VXBLAFDQGACQAR-UHFFFAOYSA-M | FT-0618435 | 4-Ethynylbenzoic acid sodium | Benzoic acid, 4-ethynyl-, sodium salt (1:1) | sodiu

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488200600
• Sonrisas canónicas: C#CC1=CC=C(C=C1)C(=O)[O-].[Na+]
• IUPAC Name: sodium;4-ethynylbenzoate
• InChIKey: VXBLAFDQGACQAR-UHFFFAOYSA-M
• INCHI: 1S/C9H6O2.Na/c1-2-7-3-5-8(6-4-7)9(10)11;/h1,3-6H,(H,10,11);/q;+1/p-1
• Isómeros SMILES: C#CC1=CC=C(C=C1)C(=O)[O-].[Na+]
• PubChem CID: 23720426
• Peso molecular: 168.13

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: Benzoic acids
• Alternative Parents: Benzoyl derivatives Carboxylic acid salts Carboxylic acids Acetylides Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Carboxylic acid salt - Acetylide - Organic alkali metal salt - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 168.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 168.019 Da
• Monoisotopic Mass: 168.019 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 196.000
• 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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