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

CAS: 3598-16-1 Cat. No.: S563686 分子式: C₈H₇O₃Na 分子量: 174.13 EC番号: 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

同義語

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

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

パブケム・シド

488200532

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

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

WGKドイツ

3

RTECS

AJ2400000

PubChem CID

23687423

分子量

174.13

Reaxy-Rn

4216569

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 融点（°C）: 262-264°C
• 分子量: 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

XLogP3