sodium 2-hydroxy-3-{2-[2-hydroxy-1-(phenylcarbamoyl)prop-1-en-1-yl]diazen-1-yl}-5-nitrobenzene-1-sulfonate chromium

• ChemBase ID: 103703
• Molecular Formular: C16H13CrN4NaO8S
• Molecular Mass: 496.34729
• Monoisotopic Mass: 495.97568618
• SMILES: [Na+].[Cr].C/C(=C(/N=N/c1cc(cc(c1O)S(=O)(=O)[O-])[N+](=O)[O-])\C(=O)Nc1ccccc1)/O
• Canonical SMILES: C/C(=C(\C(=O)Nc1ccccc1)/N=N/c1cc(cc(c1O)S(=O)(=O)[O-])[N+](=O)[O-])/O.[Na+].[Cr]
• InChI: InChI=1S/C16H14N4O8S.Cr.Na/c1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28;;/h2-8,21-22H,1H3,(H,17,23)(H,26,27,28);;/q;;+1/p-1
• InChIKey: BFWYEBUNFYVNAT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-3-{2-[2-hydroxy-1-(phenylcarbamoyl)prop-1-en-1-yl]diazen-1-yl}-5-nitrobenzene-1-sulfonate chromium
• IUPAC Traditional name: potassium 2-hydroxy-3-{2-[2-hydroxy-1-(phenylcarbamoyl)prop-1-en-1-yl]diazen-1-yl}-5-nitrobenzenesulfonate chromium
• Synonyms: ACID YELLOW 99

Database IDs

• CAS Number: 10343-58-5
• EC Number: 233-748-3
• PubChem SID: 162090870
• PubChem CID: 9566048

CALCULATED PROPERTIES

• Acid pKa: -2.9780517
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -0.21008748
• LogD (pH = 7.4): -2.0702527
• Log P: 0.43263116
• Molar Refractivity: 104.4632 cm^3
• Polarizability: 37.778088 Å^3
• Polar Surface Area: 197.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

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 ~40%

DETAILS

MP Biomedicals - 02152622

C.I. 13900
Dye content: ~ 40%