disodium 5-chloro-2-hydroxy-3-{2-[5-hydroxy-3-methyl-1-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulfonate

• ChemBase ID: 103695
• Molecular Formular: C16H11ClN4Na2O8S2
• Molecular Mass: 532.84308
• Monoisotopic Mass: 531.95022157
• SMILES: [Na+].[Na+].Cc1nn(c(O)c1/N=N/c1c(O)c(cc(Cl)c1)S(=O)(=O)[O-])c1cc(ccc1)S(=O)(=O)[O-]
• Canonical SMILES: Clc1cc(/N=N/c2c(C)nn(c2O)c2cccc(c2)S(=O)(=O)[O-])c(c(c1)S(=O)(=O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C16H13ClN4O8S2.2Na/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;/h2-7,22-23H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: NUOZQFLZZJMOCB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-chloro-2-hydroxy-3-{2-[5-hydroxy-3-methyl-1-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 5-chloro-2-hydroxy-3-{2-[5-hydroxy-3-methyl-1-(3-sulfonatophenyl)pyrazol-4-yl]diazen-1-yl}benzenesulfonate
• Synonyms: ACID RED 183

Database IDs

• CAS Number: 6408-31-7
• EC Number: 229-054-5
• PubChem SID: 162091377
• PubChem CID: 53393682

CALCULATED PROPERTIES

• Acid pKa: -3.7563655
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -1.5482856
• LogD (pH = 7.4): -2.6595883
• Log P: -1.0851893
• Molar Refractivity: 110.3517 cm^3
• Polarizability: 42.822826 Å^3
• Polar Surface Area: 197.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 1900 °C (3452 °F)
• Boiling Point: 2642 °C (4788 °F)
• Density: 7.2 (water = 1)
• Vapor Pressure: Practically zero at room temperature, 1 mm Hg at 1616 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:43-45-58
• Safety Statements: S:28-29-36/37/39-45-53-61
• Emergency Response Guidebook(ERG) Number: 171

Product Information

• Purity: Dye Content ~60%

DETAILS

MP Biomedicals - 02152612

C.I. 18800
Dye content: ~ 60%