sodium 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzen-1-olate hydrate

• ChemBase ID: 132517
• Molecular Formular: C12H8Cl2NNaO3
• Molecular Mass: 308.09259
• Monoisotopic Mass: 306.97789276
• SMILES: c1cc(ccc1/N=C/1\C=C(C(=O)C(=C1)Cl)Cl)[O-].O.[Na+]
• Canonical SMILES: ClC1=C/C(=N/c2ccc(cc2)[O-])/C=C(C1=O)Cl.O.[Na+]
• InChI: InChI=1S/C12H7Cl2NO2.Na.H2O/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;;/h1-6,16H;;1H2/q;+1;/p-1
• InChIKey: XHSOLXWCGCVQHE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzen-1-olate hydrate
• IUPAC Traditional name: sodium 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzenolate hydrate
• Synonyms: DCIP; DPIP; 2,6-Dichloroindophenol sodium salt hydrate; 2,6-Dichlorobenzenone-indophenol sodium salt; 2,6-Dichlorophenolindophenol sodium salt hydrate; 2,6-Dichloro-N-(4-hydroxyphenyl)-1,4-benzoquinoneimine sodium salt; Sodium 2,5-dichloroindophenoxide hydrate; 2,6-Dichloroindophenol sodium salt hydrate; 2,6-Dichlorophenolindophenol sodium salt hydrate; Sodium 2,6-dichloroindophenolate hydrate; 2,6-Dichloro-N-(4-hydroxyphenyl)-1,4-benzoquinoneimine 钠盐; 2,6-Dichlorophenolindophenol 钠盐 水合物; 2,6-二氯吲哚酚 钠盐; 2,6-二氯靛酚 钠盐 水合物; 2,6-二氯靛酚钠盐水合物; 2,6-二氯靛酚 钠盐 水合物; 2,6-二氯-4-[(4-羟基苯基)亚氨基]-2,5-环己二烯-1-酮 钠盐; 2,6-二氯酚吲哚酚 钠盐 水合物; 2,6-二氯靛酚钠 水合物

Database IDs

• CAS Number: 620-45-1
• EC Number: 210-640-4
• MDL Number: MFCD00150014
• Beilstein Number: 3641229
• Merck Index: 143068
• PubChem SID: 24893561; 162226794; 24859943; 24847300; 24862260
• PubChem CID: 23676747

CALCULATED PROPERTIES

• Acid pKa: 8.84629
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6600153
• LogD (pH = 7.4): 3.6450357
• Log P: 3.6602118
• Molar Refractivity: 81.8882 cm^3
• Polarizability: 25.029552 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Absorption Wavelength: λmax 605 nm

Safety Information

• Storage Warning: Light Sensitive
• RTECS: GU5495000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥75% anhydrous basis; ≥90% (calc. on dry substance); ≥95.0% (calc. based on dry substance, NT); ≥97.0% (calc. based on dry substance, AT); ≥98.0% (calc. on dry substance, AT)
• Grade: ACS reagent; for ascorbic acid determination; purum; purum p.a.; redox indicator; SAJ special grade
• Suitability: suitable for vitamin C determination
• Impurities: dye stuffs, passes test
• Loss on Drying: ~14% loss on drying; ≤12.0% loss on drying; ≤14% loss on drying; ≤14% loss on drying, 120 °C
• Empirical Formula (Hill Notation): C12H6Cl2NNaO2 · xH2O

DETAILS

Sigma Aldrich - D1878

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.

Sigma Aldrich - 36180

Other Notes
Reagent for the titration of vitamin C: Official Method of Analysis of the Association of Official Analytical Chemists;1,2 Cytochrome c550 from Pseudomonas aeruginosa;3 Acyl-CoA dehydrogenase measurements.4

Sigma Aldrich - 88912

Application
Suitable for the determination of ascorbic acid

Sigma Aldrich - 33125

General description
Visit our Titration Center to learn more.

Sigma Aldrich - 119814

Packaging
5, 10 g in glass bottle

REFERENCES

• Redox indicator: Anal. Biochem., 101, 421 (1980).