Sodium phenoxide - ≥98% , CAS No.139-02-6

CAS: 139-02-6 Cat. No.: S190796 Molecular Weight: 116.09 EC Number: 205-347-3 PubChem CID: 4445035

GRADE & PURITY ≥98%

Synonyms

Sodium phenoxide|139-02-6|SODIUM PHENOLATE|Phenolate sodium|sodium benzenolate|Sodium phenate|Phenol, sodium salt|Sodium carbolate|Phenol sodium salt|sodium;phenoxide|Phenolate sodium [USAN]|naoph|Phenol, sodium salt (1:1)|DTXSID4027072|CHEBI:52476|4NC0T5

Storage

Room temperature,Argon charged

Shipped In

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Overview

Sodium phenoxide is used as a precursor to aryl ethers and involved in the preparation of phenyl ethers and metal phenolates. It serves as an antiseptic and used in organic synthesis.

Specifications

Synonyms

Sodium phenoxide | 139-02-6 | SODIUM PHENOLATE | Phenolate sodium | sodium benzenolate | Sodium phenate | Phenol, sodium salt | Sodium carbolate | Phenol sodium salt | sodium;phenoxide | Phenolate sodium [USAN] | naoph | Phenol, sodium salt (1:1) | DTXSID4027072 | CHEBI:52476 | 4NC0T5

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

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This product requires cold chain shipping. Ground and other economy services are not available.

Note

Incompatible with oxidizing agents.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)[O-].[Na+]
• IUPAC Name: sodium;phenoxide
• InChIKey: NESLWCLHZZISNB-UHFFFAOYSA-M
• INCHI: 1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
• Isomeric SMILES: C1=CC=C(C=C1)[O-].[Na+]
• PubChem CID: 4445035
• UN Number: 2905
• Packing Group: III
• Molecular Weight: 116.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxides
• Alternative Parents: Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxide - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxides. These are salts or analogous metal derivatives of phenols.
• External Descriptors: phenolate

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

• Solubility: Very soluble in water, soluble in alcoholSoluble in water, acetone and alcohol.
• Sensitivity: Air Sensitive；Moisture sensitive
• Melt Point(°C): >300°C
• Molecular Weight: 116.090 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 116.024 Da
• Monoisotopic Mass: 116.024 Da
• Topological Polar Surface Area: 23.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 50.500
• 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

References

1. Zifeng Yang, Lei Liu, Hongzhe An, Chenhao Li, Zhencai Zhang, Wenjuan Fang, Fei Xu, Suojiang Zhang.  (2020)  Cost-Effective Synthesis of High Molecular Weight Biobased Polycarbonate via Melt Polymerization of Isosorbide and Dimethyl Carbonate.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.0c00430]

2. Xianghe Meng, Lei Li, Qin Ye, Frederik van de Voort.  (2015)  Fourier Transform Infrared (FTIR) Spectroscopy as a Utilitarian Tool for the Routine Determination of Acidity in Ester-Based Oils.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:26321291] [10.1021/acs.jafc.5b02738]