Sodium phenoxyacetate - ≥95% , CAS No.3598-16-1

CAS: 3598-16-1 Cat. No.: S563686 Fórmula: C₈H₇O₃Na Peso molecular: 174.13 Número EC: 222-746-8 PubChem CID: 23687423

GRADE & PURITY ≥95%

Synonyms

Phenoxyacetic acid, sodium salt | Phenoxyessigsaure natrium salz [German] | AS-11977 | MFCD00064234 | AKOS003051484 | 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one ester of chrysanthemummono-carboxylic acid | AC-13765 | Q27293836 | W-106646 | Phenoxyacet

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Phenoxyacetic acid, sodium salt | Phenoxyessigsaure natrium salz [German] | AS-11977 | MFCD00064234 | AKOS003051484 | 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one ester of chrysanthemummono-carboxylic acid | AC-13765 | Q27293836 | W-106646 | Phenoxyacet

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

488200532

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488200532

Sonrisas canónicas

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

IUPAC Name

sodium;2-phenoxyacetate

InChIKey

WPTJBFNYRRZIDZ-UHFFFAOYSA-M

INCHI

1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1

Isómeros SMILES

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

WGK Alemania

3

RTECS

AJ2400000

PubChem CID

23687423

Peso molecular

174.13

Reaxy-Rn

4216569

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Carboxylic acid salt - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic alkali metal salt - Organic sodium salt - Organic salt - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

• Punto de fusión (°C): 262-264°C
• Peso molecular: 174.130 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 174.029 Da
• Monoisotopic Mass: 174.029 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 132.000
• 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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