disodium 6-[2-(5-chloro-2-hydroxy-3-sulfonatophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonate

• ChemBase ID: 149101
• Molecular Formular: C16H9ClN2Na2O8S2
• Molecular Mass: 502.8138
• Monoisotopic Mass: 501.9284235
• SMILES: c1cc2c(ccc(c2O)/N=N/c2cc(cc(c2O)S(=O)(=O)[O-])Cl)c(c1)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Clc1cc(/N=N/c2ccc3c(c2O)cccc3S(=O)(=O)[O-])c(c(c1)S(=O)(=O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C16H11ClN2O8S2.2Na/c17-8-6-12(16(21)14(7-8)29(25,26)27)19-18-11-5-4-9-10(15(11)20)2-1-3-13(9)28(22,23)24;;/h1-7,20-21H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
• InChIKey: UVDODHCPLWXDSI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-[2-(5-chloro-2-hydroxy-3-sulfonatophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonate
• IUPAC Traditional name: disodium 6-[2-(5-chloro-2-hydroxy-3-sulfonatophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonate
• Synonyms: 6-(5-Chloro-2-hydroxy-3-sulfophenylazo)-5-hydroxy-1-naphthalenesulfonic acid disodium salt; 6-(5-Chloro-2-hydroxy-4-sulfonphenylazo)-5-hydroxy-1-naphthalene-sulfonic acid sodium salt; Mordant Blue 9

Database IDs

• CAS Number: 3624-68-8
• EC Number: 222-828-3
• PubChem SID: 162243269; 24851678
• PubChem CID: 5359906
• Color Index Number: 14855

CALCULATED PROPERTIES

• Acid pKa: -3.185329
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -0.37549853
• LogD (pH = 7.4): -0.37911478
• Log P: 0.016226934
• Molar Refractivity: 104.5954 cm^3
• Polarizability: 41.351864 Å^3
• Polar Surface Area: 179.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 516 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 50%
• Linear Formula: ClC6H2(OH)(SO3Na)N=NC10H5(OH)SO3Na

DETAILS

Sigma Aldrich - 195219

Packaging
25 g in glass bottle