Sodium 2,6-dichloroindophenolate hydrate - ACS , CAS No.1266615-56-8

CAS: 1266615-56-8 Cat. No.: S475240 Molecular Weight: 290.08 (anhydrous basis) PubChem CID: 23696612

GRADE & PURITY ACS

Synonyms

2,6-Dichlorophenolindophenol sodium salt hydrate, 2,6-Dichloroindophenol sodium salt hydrate, 2,6-Dichloro-N-(4-hydroxyphenyl)-1,4-benzoquinoneimine sodium salt

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Application：

2,6-Dichloroindophenol sodium salt hydrate is suitable for vitamin C determination. It acts as a redox dye to investigate the efficiency of gold nanoparticles (Au-NP) for the enzymatic activity of glucose oxidase. It is also used to compose UVB specific dosimeter and to measure the rate of photosynthesis. It serves as a good reducing agent.

Specifications

Synonyms

2, 6-Dichlorophenolindophenol sodium salt hydrate, 2, 6-Dichloroindophenol sodium salt hydrate, 2, 6-Dichloro-N-(4-hydroxyphenyl)-1, 4-benzoquinoneimine sodium salt

Specifications & Purity

ACS

Storage

Protected from light, Room temperature

Shipped In

Normal

Grade

ACS

Names and Identifiers

• Pubchem Sid: 504769692
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769692
• Canonical Smiles: C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].O.O.[Na+]
• IUPAC Name: sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate
• InChIKey: WZHXLAHEFATELD-UHFFFAOYSA-M
• INCHI: 1S/C12H7Cl2NO2.Na.2H2O/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;;;/h1-6,16H;;2*1H2/q;+1;;/p-1
• Isomeric SMILES: C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].O.O.[Na+]
• WGK Germany: 3
• RTECS: GU5495000
• Alternate CAS: 1082681-24-0、620-45-1
• PubChem CID: 23696612
• Molecular Weight: 290.08 (anhydrous basis)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quinonimines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quinonimines
• Intermediate Tree Nodes: Not available
• Direct Parent: P-quinonimines
• Alternative Parents: Phenoxides Secondary ketimines Azomethines Alpha-chloroketones Cyclic ketones Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Organic metal halides Chloroalkenes Organopnictogen compounds Organochlorides Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-quinonimine - Phenoxide - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Alpha-chloroketone - Azomethine - Secondary ketimine - Cyclic ketone - Ketimine - Ketone - Vinyl chloride - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Organic metal halide - Haloalkene - Chloroalkene - Organic alkali metal salt - Organic oxygen compound - Organic zwitterion - Organic salt - Organic sodium salt - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Imine - Carbonyl group - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-quinonimines. These are quinonimines in which the imine groups are in a para-relationship.
• 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

• Solubility: Soluble in water.
• Sensitivity: Moisture Sensitive、Light Sensitive
• Molecular Weight: 326.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 324.988 Da
• Monoisotopic Mass: 324.988 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 400.000
• 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: 4

XLogP3

References

1. Sihua Qian, Hengwei Lin.  (2015)  Colorimetric Sensor Array for Detection and Identification of Organophosphorus and Carbamate Pesticides.  ANALYTICAL CHEMISTRY,      [PMID:25913282] [10.1021/acs.analchem.5b00738]