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

CAS: 144693-65-2 Cat. No.: S299909 Formula: C₉H₅NaO₂ Peso molecolare: 168.13 Numero 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

Sinonimi

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

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 488200600
• Sorrisi canonici: 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
• Isomeri SMILES: C#CC1=CC=C(C=C1)C(=O)[O-].[Na+]
• PubChem CID: 23720426
• Peso molecolare: 168.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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

XLogP3

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 144693-65-2, the molecular formula is C9H5NaO2, and the molecular weight is 168.13 g/mol. InChIKey VXBLAFDQGACQAR-UHFFFAOYSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.