Sodium phenoxide trihydrate - ≥98% , CAS No.156150-40-2

CAS: 156150-40-2 Cat. No.: S110499 Molecular Weight: 170.14 EC Number: 683-646-1 PubChem CID: 23681143

GRADE & PURITY ≥98%

Synonyms

PhONa trihydrate | NaOPh trihydrate | SODIUM PHENOLATE TRIHYDRATE | sodium;phenoxide;trihydrate | QAJGUMORHHJFNJ-UHFFFAOYSA-M | Sodium phenoxide--water (1/1/3) | Sodium phenolate trihydrate, 99% | Sodium phenoxide trihydrate | sodium phenoxide tri-hydrate

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Used as a preservative and an organic synthesis intermediate. The material used to absorb phosgene in gas masks.

Specifications

Synonyms

PhONa trihydrate | NaOPh trihydrate | SODIUM PHENOLATE TRIHYDRATE | sodium;phenoxide;trihydrate | QAJGUMORHHJFNJ-UHFFFAOYSA-M | Sodium phenoxide--water (1/1/3) | Sodium phenolate trihydrate, 99% | Sodium phenoxide trihydrate | sodium phenoxide tri-hydrate

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769644
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769644
• Canonical Smiles: C1=CC=C(C=C1)[O-].O.O.O.[Na+]
• IUPAC Name: sodium;phenoxide;trihydrate
• InChIKey: QAJGUMORHHJFNJ-UHFFFAOYSA-M
• INCHI: 1S/C6H6O.Na.3H2O/c7-6-4-2-1-3-5-6;;;;/h1-5,7H;;3*1H2/q;+1;;;/p-1
• Isomeric SMILES: C1=CC=C(C=C1)[O-].O.O.O.[Na+]
• WGK Germany: 2
• Alternate CAS: 139-02-6
• PubChem CID: 23681143
• UN Number: 2905
• Molecular Weight: 170.14

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 Organic cations
• 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 - Organic cation - 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: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 61-64°C
• Molecular Weight: 170.140 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 170.056 Da
• Monoisotopic Mass: 170.056 Da
• Topological Polar Surface Area: 26.100 Ų
• Heavy Atom Count: 11
• 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: 5

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