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

• ChemBase ID: 102321
• Molecular Formular: C27H28Br2O5S
• Molecular Mass: 624.38122
• Monoisotopic Mass: 622.002419
• SMILES: CC(C)c1cc(c(C)c(Br)c1O)C1(OS(=O)(=O)c2c1cccc2)c1c(C)c(Br)c(O)c(c1)C(C)C
• Canonical SMILES: Brc1c(O)c(cc(c1C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)Br)O)C(C)C
• InChI: InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3
• InChIKey: NUHCTOLBWMJMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1$l^{6}-benzoxathiole-1,1-dione; 3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC Traditional name: bromothymol blue
• Synonyms: 3',3''-Dibromothymolsulfone-phthalein; BROMOTHYMOL BLUE SULFONE FORM; BROMOTHYMOL BLUE; Bromthymol Blue; Bromothymol Blue solution; Bromothymol Blue; 3′,3″-Dibromothymolsulfonphthalein; Bromothymol Blue sultone form; 溴百里酚蓝 溶液; 溴百里酚蓝; 3′,3″-二溴百里酚磺酞; 溴百里酚蓝磺酸内酯

Database IDs

• CAS Number: 76-59-5
• EC Number: 200-971-2
• MDL Number: MFCD00005872
• Beilstein Number: 373934
• Merck Index: 141445
• PubChem SID: 24859722; 24859644; 24847171; 162088066
• PubChem CID: 6450
• Chemspider ID: 6208
• Unique Ingredient Identifier: VGU4LM0H96
• Wikipedia Title: Bromothymol_blue

CALCULATED PROPERTIES

• Acid pKa: 8.40675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 9.162523
• LogD (pH = 7.4): 9.121589
• Log P: 9.163058
• Molar Refractivity: 147.8264 cm^3
• Polarizability: 56.672688 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C; 200-202 °C(lit.); 200-202°C; 202°C
• Flash Point: 100.4 °F; 38 °C
• Density: 1.25 g/cm^3
• Absorption Wavelength: λmax 420 nm
• pKa: 7.10
• pH: 6.0-7.6

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SJ7450000
• German water hazard class: 2; 3
• Risk Statements: 10
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: acid-base indicator; ACS; ACS reagent; ACS reagent, reag. Ph. Eur.; indicator; JIS special grade
• Compostion: Dye content, 95%
• Suitability: complies for change range; complies for clarity of solution; complies for curve course (UV); complies for suitability as indicator; complies for test of sensitivity
• Visual Transition Interval: 5.8 - 7.4; 6.0 - 7.6, yellow to blue (passes test)
• Empirical Formula (Hill Notation): C27H28Br2O5S

DETAILS

MP Biomedicals - 02101130

Free Acid
ACS Grade

MP Biomedicals - 05210770

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 32714

General description
Visit our Titration Center to learn more.

Sigma Aldrich - 32822

General description
Visit our Titration Center to learn more.

Sigma Aldrich - 114413

Packaging
5, 25 g in glass bottle
Application
Bromothymol Blue (BTB) is a pH indicator (pKa approx. 7.1) that is used as a biological slide vital stain to define cell walls or nuclei under the microscope. BTB is also a component of several bacterial growth and detection substrates such as cystine lactose electrolyte deficient (CLED/BROLACIN); polymyxin pyruvate egg yolk mannitol bromothymol blue (PEMBA) and MacConkey agar.

Sigma Aldrich - 40-1017

Suitability
for titration

Sigma Aldrich - 40-2023

Suitability
pH indicator

REFERENCES

• Acid-base indicator: pH 6.0 - 7.6.