3,3-bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1$l^{6}-benzoxathiole-1,1-dione

• ChemBase ID: 102792
• Molecular Formular: C27H30O5S
• Molecular Mass: 466.5891
• Monoisotopic Mass: 466.18139506
• SMILES: CC(C)c1cc(c(C)cc1O)C1(OS(=O)(=O)c2c1cccc2)c1c(C)cc(O)c(c1)C(C)C
• Canonical SMILES: Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(cc1C)O)C(C)C
• InChI: InChI=1S/C27H30O5S/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
• InChIKey: PRZSXZWFJHEZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1$l^{6}-benzoxathiole-1,1-dione; 3,3-bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC Traditional name: thymol blue
• Synonyms: Thymolsulfonphthalein; THYMOL BLUE; α-hydroxy-α,α-bis(5-hydroxycarvacryl)- o-toluenesulfonic acid γ-sultone; thymolsulfonephthalein; THYMOL BLUE, ACS; Thymol blue solution; Thymol Blue; 麝香草酚兰; Thymol blue solution; 百里香酚磺酞; 百里酚蓝

Database IDs

• CAS Number: 76-61-9
• EC Number: 200-973-3
• MDL Number: MFCD00005869
• Beilstein Number: 368036
• Merck Index: 149400
• PubChem SID: 24859654; 24847181; 162089065
• PubChem CID: 65565
• Chemspider ID: 59008
• Wikipedia Title: Thymol_blue

CALCULATED PROPERTIES

• Acid pKa: 9.745266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.6255283
• LogD (pH = 7.4): 7.623605
• Log P: 7.625553
• Molar Refractivity: 132.5808 cm^3
• Polarizability: 51.057663 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Brownish-green crystal powder; S. No.: 879
• Melting Point: 221-224 °C (430-435 °F) (decomposes); 221-224 °C (dec.)(lit.); 223°C dec.
• Density: 1.19 (water = 1)
• Vapor Pressure: Zero
• Absorption Wavelength: λmax 376 nm (2nd); λmax 594 nm
• pH: 1.2-2.8; 8.0-9.6

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XP2575000
• German water hazard class: 3
• Safety Statements: 22
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~95%
• Grade: ACS; ACS reagent; indicator; JIS special grade; REAGENT
• Visual Transition Interval: 1.2 - 2.8 (corresponds); 1.2 - 2.8, red to yellow; 1.2 - 2.8, red to yellow (acid range); 8.0 - 9.2, yellow to blue; 8.0 - 9.2, yellow to blue (alkaline range); 8.0 - 9.6 (corresponds)
• Clarity of solution: passes test
• Empirical Formula (Hill Notation): C27H30O5S

DETAILS

MP Biomedicals - 02103061

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

MP Biomedicals - 02152589

Free Acid
ACS Reagent Grade

Sigma Aldrich - 32728

General description
Visit our Titration Center to learn more.

Sigma Aldrich - 114545

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 40-1002

Suitability
for titration

Sigma Aldrich - 40-2004

Suitability
pH indicator