sodium 5-hydroxy-4-{[(2-hydroxyphenyl)methylidene]amino}-7-sulfonaphthalene-2-sulfonate hydrate

• ChemBase ID: 104025
• Molecular Formular: C17H14NNaO9S2
• Molecular Mass: 463.41413
• Monoisotopic Mass: 463.00076731
• SMILES: O.[Na+].Oc1c(cccc1)/C=N/c1cc(cc2cc(cc(O)c12)S(=O)(=O)O)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccccc1/C=N/c1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C17H13NO8S2.Na.H2O/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14;;/h1-9,19-20H,(H,21,22,23)(H,24,25,26);;1H2/q;+1;/p-1
• InChIKey: AAIGDXDVSZJVSW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-hydroxy-4-{[(2-hydroxyphenyl)methylidene]amino}-7-sulfonaphthalene-2-sulfonate hydrate; sodium 5-hydroxy-4-[(E)-[(2-hydroxyphenyl)methylidene]amino]-7-sulfonaphthalene-2-sulfonate hydrate
• IUPAC Traditional name: potassium 5-hydroxy-4-{[(2-hydroxyphenyl)methylidene]amino}-7-sulfonaphthalene-2-sulfonate hydrate; sodium 5-hydroxy-4-[(E)-[(2-hydroxyphenyl)methylidene]amino]-7-sulfonaphthalene-2-sulfonate hydrate; sodium 5-hydroxy-4-{[(2-hydroxyphenyl)methylidene]amino}-7-sulfonaphthalene-2-sulfonate hydrate
• Synonyms: AZOMETHINE H; Azomethine-H monosodium salt hydrate; 4-Hydroxy-5-(2-hydroxybenzylideneamino)-naphthalene-2,7-disulfonic acid monosodium salt hydrate; 4-Hydroxy-5-(salicylideneamino)-2,7-naphthalenedisulfonic acid monosodium salt; 4-羟基-5-(2-羟基苯亚甲基氨基)-萘-2,7-二磺酸 单钠盐 水合物; 4-羟基-5-(水杨醛缩氨基)-2,7-萘二磺酸 单钠盐; 偶氮甲碱-H 单钠盐 水合物

Database IDs

• CAS Number: 206752-32-1; 5941-07-1
• EC Number: 227-698-1
• MDL Number: MFCD00149588
• Beilstein Number: 4100175
• PubChem SID: 162090751; 24847288; 24856868; 24890488
• PubChem CID: 5748557

CALCULATED PROPERTIES

• Acid pKa: -3.241319
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -2.1608315
• LogD (pH = 7.4): -2.2599452
• Log P: 0.50691074
• Molar Refractivity: 101.9229 cm^3
• Polarizability: 40.349876 Å^3
• Polar Surface Area: 164.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~95%; ≥95.0%; 90%
• Grade: p.a.; purum p.a.
• Impurities: 1-2 mol/mol water
• Empirical Formula (Hill Notation): C17H12NNaO8S2 · xH2O

DETAILS

MP Biomedicals - 02154169

Monosodium salt Hydrate Extinction Coefficient max237nmC=0.01% ≥50,000 Orange crystals Applications: Reagent for the determination of boron in soil, plants, composts, manure, water and nutrient solutions.

Sigma Aldrich - 11635

Application
useful as reagent for the determination of boron (tested by boric acid / L-ascorbic acid method)

Sigma Aldrich - 285196

Other Notes
Degree of hydration varies
Packaging
5 g in glass bottle

Sigma Aldrich - 11637

Application
useful as reagent for the determination of boron (acc. to DIN 38405 D17)
Other Notes
Reagent for the determination of boron1,2