chromium(3+) ion disodium 1-[2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonaphthalen-2-olate 1-[2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonatonaphthalen-2-olate

• ChemBase ID: 103683
• Molecular Formular: C40H23CrN4Na2O10S2
• Molecular Mass: 881.73706
• Monoisotopic Mass: 881.00560602
• SMILES: [Na+].[Na+].[Cr+3].OS(=O)(=O)c1c2ccccc2c(/N=N/c2c3ccccc3ccc2[O-])c([O-])c1.[O-]c1ccc2ccccc2c1/N=N/c1c2ccccc2c(cc1[O-])S(=O)(=O)[O-]
• Canonical SMILES: [O-]c1ccc2c(c1/N=N/c1c([O-])cc(c3c1cccc3)S(=O)(=O)[O-])cccc2.[O-]c1ccc2c(c1/N=N/c1c([O-])cc(c3c1cccc3)S(=O)(=O)O)cccc2.[Na+].[Na+].[Cr+3]
• InChI: InChI=1S/2C20H14N2O5S.Cr.2Na/c2*23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;;;/h2*1-11,23-24H,(H,25,26,27);;;/q;;+3;2*+1/p-5
• InChIKey: LCZPIYCNOWJWPQ-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: chromium(3+) ion disodium 1-[2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonaphthalen-2-olate 1-[2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonatonaphthalen-2-olate; chromium(3+) ion disodium 1-[(E)-2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonaphthalen-2-olate 1-[(E)-2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonatonaphthalen-2-olate
• IUPAC Traditional name: chromium(3+) dipotassium 1-[2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonaphthalen-2-olate 1-[2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonatonaphthalen-2-olate; chromium(3+) ion disodium 1-[(E)-2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonaphthalen-2-olate 1-[(E)-2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonatonaphthalen-2-olate; chromium(3+) ion disodium 1-[2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonaphthalen-2-olate 1-[2-(2-oxidonaphthalen-1-yl)diazen-1-yl]-4-sulfonatonaphthalen-2-olate
• Synonyms: ACID BLUE 161; Acid Blue 161; 酸性蓝 161

Database IDs

• CAS Number: 12392-64-2
• EC Number: 235-628-6
• MDL Number: MFCD00151053
• PubChem SID: 162102901; 24890907
• PubChem CID: 44134493
• Color Index Number: 15706

CALCULATED PROPERTIES

• Acid pKa: -2.435028
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5431607
• LogD (pH = 7.4): 2.045625
• Log P: 2.9358747
• Molar Refractivity: 128.9623 cm^3
• Polarizability: 41.819267 Å^3
• Polar Surface Area: 125.21 Å^2
• Rotatable Bonds: 6
• 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
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~45%
• Compostion: Dye content, ~45%; Dye content, 40%
• Linear Formula: C20H13N2O5SNaCrx

DETAILS

MP Biomedicals - 02152599

C.I. 15706
Dye content: ~ 45%