disodium 2-amino-5-[2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonate 4-[2-(4-amino-3-sulfophenyl)diazen-1-yl]benzene-1-sulfonate

• ChemBase ID: 151505
• Molecular Formular: C24H20N6Na2O12S4
• Molecular Mass: 758.68814
• Monoisotopic Mass: 757.98174267
• SMILES: c1cc(ccc1/N=N/c1ccc(c(c1)S(=O)(=O)[O-])N)S(=O)(=O)O.c1cc(ccc1/N=N/c1ccc(c(c1)S(=O)(=O)O)N)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Nc1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)O.Nc1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/2C12H11N3O6S2.2Na/c2*13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18;;/h2*1-7H,13H2,(H,16,17,18)(H,19,20,21);;/q;;2*+1/p-2
• InChIKey: MPOAAHDXCIUENZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-amino-5-[2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonate 4-[2-(4-amino-3-sulfophenyl)diazen-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: disodium 2-amino-5-[2-(4-sulfophenyl)diazen-1-yl]benzenesulfonate 4-[2-(4-amino-3-sulfophenyl)diazen-1-yl]benzenesulfonate
• Synonyms: 2-Amino-5-([4-sulfophenyl]azo)benzenesulfonic acid monosodium salt; Acid Yellow 9 monosodium salt; 4-Amino-1,1′-azobenzene-3,4′-disulfonic acid monosodium salt

Database IDs

• CAS Number: 74543-21-8
• EC Number: 277-916-4
• PubChem SID: 24855050; 162245658
• PubChem CID: 71311521

CALCULATED PROPERTIES

• Acid pKa: -4.534158
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -2.8379078
• LogD (pH = 7.4): -2.8407345
• Log P: -0.5928083
• Molar Refractivity: 85.2007 cm^3
• Polarizability: 31.991682 Å^3
• Polar Surface Area: 162.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 489 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Compostion: Dye content, 95%
• Linear Formula: RO3SC6H4N=NC6H3(NH2)SO3R, R = H or Na

DETAILS

Sigma Aldrich - 250309

Packaging
25, 100 g in glass bottle