disodium 6-methyl-2-(4-{3-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]triaz-2-en-1-yl}phenyl)-1,3-benzothiazole-7-sulfonate

• ChemBase ID: 102378
• Molecular Formular: C28H19N5Na2O6S4
• Molecular Mass: 695.7199
• Monoisotopic Mass: 695.00135592
• SMILES: [Na+].[Na+].Cc1c(c2c(cc1)nc(s2)c1ccc(N/N=N/c2ccc(cc2)c2nc3c(s2)c(c(C)cc3)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc2c(c1S(=O)(=O)[O-])sc(n2)c1ccc(cc1)N/N=N/c1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C28H21N5O6S4.2Na/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39;;/h3-14H,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2
• InChIKey: CZIRZNRQHFVCDZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-methyl-2-(4-{3-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]triaz-2-en-1-yl}phenyl)-1,3-benzothiazole-7-sulfonate; disodium 6-methyl-2-(4-{3-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]triaz-1-en-1-yl}phenyl)-1,3-benzothiazole-7-sulfonate
• IUPAC Traditional name: dipotassium 6-methyl-2-(4-{3-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]triaz-2-en-1-yl}phenyl)-1,3-benzothiazole-7-sulfonate; disodium 6-methyl-2-(4-{3-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]triaz-1-en-1-yl}phenyl)-1,3-benzothiazole-7-sulfonate; disodium 6-methyl-2-(4-{3-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]triaz-2-en-1-yl}phenyl)-1,3-benzothiazole-7-sulfonate
• Synonyms: Titan yellow; Thiazol yellow G; Direct Yellow 9; CLAYTON YELLOW; Thiazole Yellow G; Clayton Yellow; C.I. 19540; C.I. Direct Yellow 9; Titan yellow; Mimosa; Thiazole Yellow G; 直接黄 9; 达旦黄; 钛黄; 噻唑黄 G

Database IDs

• CAS Number: 1829-00-1
• EC Number: 217-377-4
• MDL Number: MFCD00013091
• Beilstein Number: 3646510
• PubChem SID: 24889088; 162088706
• PubChem CID: 73217
• Chemspider ID: 65972
• Wikipedia Title: Titan_yellow
• Color Index Number: 19540

CALCULATED PROPERTIES

• Acid pKa: -3.4840531
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 2.887815
• LogD (pH = 7.4): 2.8878655
• Log P: 2.505137
• Molar Refractivity: 186.8119 cm^3
• Polarizability: 66.3785 Å^3
• Polar Surface Area: 176.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 402 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: DL6423000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~40%
• Grade: adsorption indicator; for microscopy (fluorescence indicator)
• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C28H19N5Na2O6S4

DETAILS

MP Biomedicals - 02101398

C.I. 19540
Dye Content: ~ 40%
Indicator: pH Range: 12.0(yellow)-13.0(red).

Sigma Aldrich - 88390

Application
indicator pH 12.0-13.0,; for the determination of Mg