disodium 4-[2-(2-arsonophenyl)diazen-1-yl]-3-hydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 103558
• Molecular Formular: C16H11AsN2Na2O10S2
• Molecular Mass: 576.29708
• Monoisotopic Mass: 575.88664612
• SMILES: [Na+].[Na+].Oc1c(cc2cc(ccc2c1/N=N/c1c(cccc1)[As](=O)(O)O)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1c(/N=N/c2ccccc2[As](=O)(O)O)c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H13AsN2O10S2.2Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: DCSRPHQBFSYJNN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[2-(2-arsonophenyl)diazen-1-yl]-3-hydroxynaphthalene-2,7-disulfonate
• IUPAC Systematic name: Disodium 4-[2-(2-arsonophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 4-[2-(2-arsonophenyl)diazen-1-yl]-3-hydroxynaphthalene-2,7-disulfonate; disodium 4-[2-(2-arsonophenyl)diazen-1-yl]-3-hydroxynaphthalene-2,7-disulfonate
• Synonyms: Thorin; o-[3,6-Disulfo-2-hydroxy-1-naphthyl-azo]-benzenearsonic acid; APANS; Thoron(ol); 1-(2-Arsonophenylazo)-2-naphthol-3,6-disulfonic acid disodium salt; 2-(3,6-Disulfo-2-hydroxy-1-naphthylazo)benzenearsonic acid disodium salt; 2-(2-Hydroxy-3,6-disulfo-1-naphthylazo)phenylarsonic acid disodium salt; THORIN 1; Disodium 4-[2-(2-arsonophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2,7-disulfonate; Thoron; Thoronol; Thorin (chemistry); 1-(2-胂酸苯偶氮)-2-萘酚-3,6-二磺酸 二钠盐; 2-(2-羟基-3,6-二磺基-1-萘偶氮)苯胂酸 二钠盐; 2-(3,6-二磺基-2-羟基-1-萘偶氮)苯胂酸 二钠盐; 钍试剂; 吐啉

Database IDs

• CAS Number: 3688-92-4
• EC Number: 222-993-1
• MDL Number: MFCD00003888
• Beilstein Number: 2957648
• PubChem SID: 162090404; 24889178; 24846650
• PubChem CID: 6537679; 6364518
• Chemspider ID: 4895471
• Wikipedia Title: Thorin_(chemistry)

CALCULATED PROPERTIES

• Acid pKa: -3.180464
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): -4.506428
• LogD (pH = 7.4): -4.758949
• Log P: -2.049503
• Molar Refractivity: 103.7981 cm^3
• Polarizability: 44.41192 Å^3
• Polar Surface Area: 216.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Orange-yellow crystals
• Melting Point: 300 - °C
• Absorption Wavelength: λmax 483 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1557; 3077; 3465
• German water hazard class: 3
• Hazard Class: 6.1; 9
• Packing Group: 2; 3; III
• Australian Hazchem: 2X
• Risk Statements: 23/25-50/53; R:58-23/25; R23/25, R50/53
• Safety Statements: 20/21-28-45-60-61; S:28-45-20/21-61; S20/21, S28, S45, S60, S61
• Emergency Response Guidebook(ERG) Number: 171
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• Main Hazard: Toxic (T), Dangerous for the environment (N)
• NFPA704:
  

  0

  3

  0
• GHS Hazard statements: H301-H331-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3465 6.1/PG 2; UN 3465 6.1/PG 3

Product Information

• Grade: indicator grade
• Quality: for spectrophotometric det. of Li, Th, Zr
• Empirical Formula (Hill Notation): C16H11AsN2Na2O10S2

DETAILS

MP Biomedicals - 02152135

Disodium Salt
Indicator for determination of hafnium, thorium, and zirconium.

Sigma Aldrich - 104566

Packaging
10 g in glass bottle

Sigma Aldrich - 89120

General description
Visit our Titration Center to learn more.
Other Notes
Reagent for the determination of thorium1; Indicator used in the titrimetric determination of organic sulfur compounds and sulfate with Ba(ClO4)22,3
Packaging
1, 10, 50 g in glass bottle

REFERENCES

• Horton, A.D., Anal. Chem., 25: 1331, (1953).