disodium 2-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate

• ChemBase ID: 104145
• Molecular Formular: C22H14N4Na2O7S2
• Molecular Mass: 556.4787
• Monoisotopic Mass: 556.00992937
• SMILES: [Na+].[Na+].Oc1ccc2ccccc2c1/N=N/c1c(cc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)[O-])cccc2.[Na+].[Na+]
• InChI: InChI=1S/C22H16N4O7S2.2Na/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
• InChIKey: VVAVKBBTPWYADW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate; disodium 2-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-5-[2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: disodium 2-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzenesulfonate; disodium 2-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-5-[2-(4-sulfonatophenyl)diazen-1-yl]benzenesulfonate; dipotassium 2-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-5-[2-(4-sulfonatophenyl)diazen-1-yl]benzenesulfonate
• Synonyms: Biebrich scarlet WS; Biebrich scarlet sodium salt; Ponceau BS; C.I. 26905; Acid Red 66; Ponceau BS; BIEBRICH SCARLET; BRILLIANT PONCEAU S; BIEBRICH SCARLET, WATER SOLUBLE

Database IDs

• CAS Number: 4196-99-0
• EC Number: 224-084-5
• MDL Number: MFCD00003891
• Beilstein Number: 3883900
• PubChem SID: 162092758; 24891888
• PubChem CID: 5359968
• Color Index Number: 26905

CALCULATED PROPERTIES

• Acid pKa: -5.011889
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 1.0799628
• LogD (pH = 7.4): 1.0799103
• Log P: 1.6276284
• Molar Refractivity: 132.1287 cm^3
• Polarizability: 49.953808 Å^3
• Polar Surface Area: 184.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethanol: soluble1 mg/mL; H2O: >30 mg/mL
• Flash Point: >93.3°C
• Absorption Wavelength: λmax 505 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~60%
• Grade: for microscopy (Hist.)
• Compostion: Dye content, ~60%; Dye content, 50%
• Empirical Formula (Hill Notation): C22H14N4Na2O7S2

DETAILS

MP Biomedicals - 02154855

(C.I. 26905; Acid Red 66) Water soluble Dye content: ~ 60%

MP Biomedicals - 05205367

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B6008

包装
25, 100 g in glass bottle