trisodium 6-({bis[(1-nitroso-6-sulfonatonaphthalen-2-yl)oxy]ferrio}oxy)-5-nitrosonaphthalene-2-sulfonate

• ChemBase ID: 104397
• Molecular Formular: C30H15FeN3Na3O15S3
• Molecular Mass: 878.46051
• Monoisotopic Mass: 877.87077514
• SMILES: [Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc2ccc(O[Fe](Oc3ccc4cc(ccc4c3N=O)S(=O)(=O)[O-])Oc3ccc4cc(ccc4c3N=O)S(=O)(=O)[O-])c(N=O)c2cc1
• Canonical SMILES: O=Nc1c(ccc2c1ccc(c2)S(=O)(=O)[O-])O[Fe](Oc1ccc2c(c1N=O)ccc(c2)S(=O)(=O)[O-])Oc1ccc2c(c1N=O)ccc(c2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/3C10H7NO5S.Fe.3Na/c3*12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13;;;;/h3*1-5,12H,(H,14,15,16);;;;/q;;;+3;3*+1/p-6
• InChIKey: JMXROTHPANUTOJ-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 6-({bis[(1-nitroso-6-sulfonatonaphthalen-2-yl)oxy]ferrio}oxy)-5-nitrosonaphthalene-2-sulfonate
• IUPAC Traditional name: tripotassium 6-({bis[(1-nitroso-6-sulfonatonaphthalen-2-yl)oxy]ferrio}oxy)-5-nitrosonaphthalene-2-sulfonate; trisodium 6-({bis[(1-nitroso-6-sulfonatonaphthalen-2-yl)oxy]ferrio}oxy)-5-nitrosonaphthalene-2-sulfonate
• Synonyms: D&C Green; C.I. Acid Green I; NAPHTHOL GREEN B; Naphthol Green B; 酸性绿 1; 萘酚绿 B

Database IDs

• CAS Number: 19381-50-1
• EC Number: 243-010-2
• MDL Number: MFCD00003886
• PubChem SID: 24897820; 162092780
• PubChem CID: 14598749
• Color Index Number: 10020

CALCULATED PROPERTIES

• Acid pKa: -3.2685964
• H Acceptors: 15
• H Donor: 0
• LogD (pH = 5.5): -2.0302992
• LogD (pH = 7.4): -2.0303
• Log P: -1.7955807
• Molar Refractivity: 175.0467 cm^3
• Polarizability: 74.230644 Å^3
• Polar Surface Area: 287.58 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 1539 °C
• Boiling Point: 2735 °C at 1013 hPa
• Auto Ignition Point: > 100 °C
• Density: 7.87 g/cm^3 at 25 °C
• Vapor Pressure: ca. .000001 hPa at 25 °C
• Absorption Wavelength: λmax 714 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LJ8930000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: R:36/37/38
• Safety Statements: 22-24/25; S:20-25-26-37/39
• EU Hazard Identification Number: 11

Product Information

• Purity: Dye Content ~65%

DETAILS

MP Biomedicals - 02155786

C.I. 10020 (Acid Green 1) Dye content: ~ 65%

Sigma Aldrich - N7257

包装
25, 100 g in glass bottle