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Bromothymol Blue
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  • Name Bromothymol Blue
  • EINECS200-971-2
  • CAS No. 76-59-5
  • Density1.542 g/cm3
  • PSA92.21000
  • LogP8.57800
  • Solubilityslightly soluble in water
  • Melting Point204 °C
  • FormulaC27H28Br2O5S
  • Boiling Point614.3 °C at 760 mmHg
  • Molecular Weight624.39
  • Flash Point325.3 °C
  • Transport InformationN/A
  • AppearancePale purple crystalline powder
  • Safety24/25-39-26-36
  • Risk Codes10-41-36/37/38-20/21/22
  • Molecular Structure
    Molecular Structure of 76-59-5 (Bromothymol Blue)
  • Hazard SymbolsHarmfulXn
  • SynonymsHarmfulXn
  • Article Data4

Bromothymol Blue Synthetic route

76-61-9

thymol blue

76-59-5

bromothymol blue

Conditions
ConditionsYield
With bromine; acetic acid

2-[Bis-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-methyl]-benzenesulfonic acid; compound with triethyl-amine

A

76-59-5

bromothymol blue

B

121-44-8

triethylamine

Conditions
ConditionsYield
In acetonitrile at 25℃; Equilibrium constant; other solvents;

C27H28Br2O5S*C5H5N

A

76-59-5

bromothymol blue

B

2-{(3-Bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-[3-bromo-5-isopropyl-2-methyl-4-oxo-cyclohexa-2,5-dien-(Z)-ylidene]-methyl}-benzenesulfonic acid; compound with pyridine

Conditions
ConditionsYield
With pyridine In toluene Kinetics; Thermodynamic data; Arrhenius parameters, activation energy, various temp.;

C27H28Br2O5S*C6H7N

A

76-59-5

bromothymol blue

B

2-{(3-Bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-[3-bromo-5-isopropyl-2-methyl-4-oxo-cyclohexa-2,5-dien-(Z)-ylidene]-methyl}-benzenesulfonic acid; compound with 4-methyl-pyridine

Conditions
ConditionsYield
With picoline In toluene Kinetics;

C27H28Br2O5S*C9H7N

A

76-59-5

bromothymol blue

B

2-{(3-Bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-[3-bromo-5-isopropyl-2-methyl-4-oxo-cyclohexa-2,5-dien-(Z)-ylidene]-methyl}-benzenesulfonic acid; compound with quinoline

Conditions
ConditionsYield
With quinoline In toluene Kinetics;
7726-95-6

bromine

76-61-9

thymol blue

64-19-7

acetic acid

76-59-5

bromothymol blue

89-83-8

thymol

76-59-5

bromothymol blue

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: zinc chloride / 100 - 110 °C
2: glacial acetic acid; bromine
View Scheme
14047-29-1

4-carboxyphenylboronic acid

76-59-5

bromothymol blue

3'-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-1,3-dihydro-1λ6-benzo[c][1,2]oxathiol-3-yl]-6'-hydroxy-5'-isopropyl-2'-methyl-biphenyl-4-carboxylic acid

Conditions
ConditionsYield
With potassium phosphate; tetrabutylammomium bromide; palladium diacetate In N,N-dimethyl-formamide at 80℃; for 18h; Suzuki cross-coupling;21%
110-86-1

pyridine

76-59-5

bromothymol blue

C27H28Br2O5S*C5H5N

Conditions
ConditionsYield
In toluene Rate constant;
108-89-4

picoline

76-59-5

bromothymol blue

C27H28Br2O5S*C6H7N

Conditions
ConditionsYield
In toluene Rate constant;

Bromothymol Blue Specification

The IUPAC name of Bromthymol blue is 2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol. With the CAS registry number 76-59-5, it is also named as 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met- hylethyl)phenol) S,S-dioxide. The product's categories are organics; analytical chemistry; indicator (pH); pH indicators; indicator solutions; indicators; titration. It is pale purple crystalline powder which is stable and incompatible with strong oxidizing agents. In addition, Bromthymol blue  is used as acid-base indicator and the color range is pH 6.0 (yellow) to 7.6 (blue).

The other characteristics of this product can be summarized as: (1)ACD/LogP: 8.60; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.59; (4)#H bond acceptors: 5; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 6; (7)Index of Refraction: 1.634; (8)Molar Refractivity: 144.79 cm3; (9)Molar Volume: 404.8 cm3; (10)Polarizability: 57.4×10-24 cm3; (11)Surface Tension: 54.1 dyne/cm; (12)Enthalpy of Vaporization: 94.49 kJ/mol; (13)Vapour Pressure: 1.11E-15 mmHg at 25°C; (14)Rotatable Bond Count: 4; (15)Tautomer Count: 45; (16)Exact Mass: 624.000373; (17)MonoIsotopic Mass: 622.00242; (18)Topological Polar Surface Area: 92.2; (19)Heavy Atom Count: 35; (20)Complexity: 818.

When you are using this chemical, please be cautious about it as the following:
It is flammable and harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. R41:Risk of serious damage to the eyes,so people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing andeye / face protection.

People can use the following data to convert to the molecule structure.
1. SMILES: Brc1c(O)c(cc(c1C)C3(OS(=O)(=O)c2ccccc23)c4cc(c(O)c(Br)c4C)C(C)C)C(C)C;
2. InChI: InChI=1/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.

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