trisodium 7-hydroxy-8-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate

• ChemBase ID: 104410
• Molecular Formular: C20H11N2Na3O10S3
• Molecular Mass: 604.47305
• Monoisotopic Mass: 603.92689041
• SMILES: [Na+].[Na+].[Na+].Oc1ccc2cc(cc(c2c1/N=N/c1c2ccccc2c(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)[O-])c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
• InChIKey: SWGJCIMEBVHMTA-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 7-hydroxy-8-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate
• IUPAC Traditional name: tripotassium 7-hydroxy-8-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate; trisodium 7-hydroxy-8-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate
• Synonyms: BRILLIANT SCARLET 3R; C.I. 16255; Acid Red 18; Victoria Scarlet 3R; Food Red No. 102; NEW COCCINE; New Coccine; Ponceau 4 R; Ponceau 4R; New Coccine; 丽春红 4R; 新胭脂红; 酸性红 18; 丽春红 4R; 新胭脂红

Database IDs

• CAS Number: 2611-82-7
• EC Number: 220-036-2
• MDL Number: MFCD00004084
• Beilstein Number: 4122340
• PubChem SID: 162091048; 24851935
• PubChem CID: 9570119
• Color Index Number: 16255
• E Number: E124

CALCULATED PROPERTIES

• Acid pKa: -3.2935383
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): -3.531944
• LogD (pH = 7.4): -3.5319664
• Log P: -2.6002643
• Molar Refractivity: 123.7607 cm^3
• Polarizability: 50.780315 Å^3
• Polar Surface Area: 216.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 350 nm (2nd); λmax 506 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ6530000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC); Dye Content ~65%
• Grade: analytical standard
• Compostion: Dye content, 75%
• Empirical Formula (Hill Notation): C20H11N2Na3O10S3

DETAILS

MP Biomedicals - 05212348

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155822

C.I. 16255 (Acid Red 18) Dye content: ~ 65%

Sigma Aldrich - 199737

Packaging
25 g in glass bottle