sodium 4-{3-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl}-5-methyl-2-(propan-2-yl)benzen-1-olate

• ChemBase ID: 103562
• Molecular Formular: C27H29NaO5S
• Molecular Mass: 488.57093
• Monoisotopic Mass: 488.16333931
• SMILES: [Na+].CC(C)c1c(O)cc(C)c(c1)C1(OS(=O)(=O)c2c1cccc2)c1c(C)cc([O-])c(c1)C(C)C
• Canonical SMILES: CC(c1cc(c(cc1[O-])C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(cc1C)O)C.[Na+]
• InChI: InChI=1S/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3;/q;+1/p-1
• InChIKey: BAVBEHWEOJMHDS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{3-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl}-5-methyl-2-(propan-2-yl)benzen-1-olate; sodium 4-{3-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,1-dioxo-3H-2,1λ^6-benzoxathiol-3-yl}-5-methyl-2-(propan-2-yl)benzen-1-olate
• IUPAC Traditional name: potassium 4-[3-(4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methylbenzenolate; sodium 4-[3-(4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxo-2,1λ^6-benzoxathiol-3-yl]-2-isopropyl-5-methylbenzenolate
• Synonyms: Thymolsulfonphthalein sodium salt; THYMOL BLUE; THYMOL BLUE, ACS; Thymol Blue sodium salt; Thymol Blue solution; Thymol Blue, water soluble; 麝香草酚蓝 钠盐; 百里酚蓝 钠盐; 麝香草酚兰钠盐

Database IDs

• CAS Number: 62625-21-2
• EC Number: 263-650-6
• MDL Number: MFCD00151093
• Beilstein Number: 3861515
• PubChem SID: 24899910; 162102845; 24888538
• PubChem CID: 23692293

CALCULATED PROPERTIES

• Acid pKa: 9.745266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.6255283
• LogD (pH = 7.4): 7.623605
• Log P: 7.625553
• Molar Refractivity: 143.1311 cm^3
• Polarizability: 50.79189 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 95% ethanol: soluble10 mg/mL, clear, dark green
• Melting Point: ~ 283-285°C (decomposes); 283-285 °C (dec.)(lit.); ca 284°C dec.
• Density: 0.979 g/mL at 25 °C
• Absorption Wavelength: λmax 378 nm (2nd); λmax 590 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; Dye Content ~95%
• Concentration: 0.04 wt. % in H2O
• Grade: ACS; ACS reagent; REAGENT
• Compostion: Dye content, 95%
• pH Range: 1.2 - 2.8, red to yellow
• Visual Transition Interval: 1.2 - 2.8, red to yellow (acid range); 8.0 - 9.2, yellow to blue (alkaline range)
• Clarity of solution: passes test
• Empirical Formula (Hill Notation): C27H29NaO5S

DETAILS

MP Biomedicals - 02152141

Sodium Salt
Indicator: pH transition interval: 1.2 (red) to 2.8 (yellow); 8 (yellow) to 9.6 (blue).
Dye Content: ~ 95%

MP Biomedicals - 02152590

Sodium Salt
ACS Reagent Grade

Sigma Aldrich - 861367

Packaging
5, 25 g in glass bottle