sodium 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzene-1-sulfonate

• ChemBase ID: 109682
• Molecular Formular: C12H9N2NaO5S
• Molecular Mass: 316.26503
• Monoisotopic Mass: 316.01298668
• SMILES: [Na+].Oc1ccc(/N=N/c2ccc(cc2)S(=O)(=O)[O-])c(O)c1
• Canonical SMILES: Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H10N2O5S.Na/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;/h1-7,15-16H,(H,17,18,19);/q;+1/p-1
• InChIKey: COEZWFYORILMOM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzene-1-sulfonate; sodium 4-[(E)-2-(2,4-dihydroxyphenyl)diazen-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: potassium 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzenesulfonate; sodium 4-[(E)-2-(2,4-dihydroxyphenyl)diazen-1-yl]benzenesulfonate; sodium 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzenesulfonate
• Synonyms: FAST YELLOW; C.I. 14270; Tropaeolin O; 4-([2,4-Dihydroxyphenyl]azo)benzenesulfonic acid sodium salt; Acid Orange 6; Chrysoin; Resorcinol yellow; Tropaeolin O sodium salt; 金莲橙O(一种染料); 4-([2,4-二羟基苯基]偶氮)苯磺酸 钠盐; 酸性橙 6; 间苯二酚品黄; 间苯二酚黄; 金莲橙 O 钠盐

Database IDs

• CAS Number: 547-57-9
• EC Number: 208-924-8
• MDL Number: MFCD00007499
• Beilstein Number: 4173410
• PubChem SID: 162089314; 24859605
• PubChem CID: 9566342
• Color Index Number: 14270

CALCULATED PROPERTIES

• Acid pKa: -4.5616384
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5761284
• LogD (pH = 7.4): 0.5465659
• Log P: 0.8871477
• Molar Refractivity: 73.8396 cm^3
• Polarizability: 27.37537 Å^3
• Polar Surface Area: 122.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: beige-brown to orange powder; Liquid
• Absorption Wavelength: extinction 488-492 nm

Safety Information

• RTECS: DB6145180
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 0.04% w/v aq. soln.
• Grade: indicator
• Ignition Residue: (effective)
• Loss on Drying: ≤13% loss on drying, 105°C, 2h
• Visual Transition Interval: 11 - 13, yellow to orange
• abs.: extinction/ ≥0.5
• Empirical Formula (Hill Notation): C12H9N2O5SNa

DETAILS

MP Biomedicals - 05212180

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 32663

General description
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Packaging
25 g in glass bottle