Product Name

  • Name

    Bromothymol Blue

  • EINECS 200-971-2
  • CAS No. 76-59-5
  • Article Data4
  • CAS DataBase
  • Density 1.542 g/cm3
  • Solubility slightly soluble in water
  • Melting Point 204 °C
  • Formula C27H28Br2O5S
  • Boiling Point 614.3 °C at 760 mmHg
  • Molecular Weight 624.39
  • Flash Point 325.3 °C
  • Transport Information
  • Appearance Pale purple crystalline powder
  • Safety 24/25-39-26-36
  • Risk Codes 10-41-36/37/38-20/21/22
  • Molecular Structure Molecular Structure of 76-59-5 (Bromothymol Blue)
  • Hazard Symbols HarmfulXn
  • Synonyms Bromothymolblue (6CI);Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-,S,S-dioxide;Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-,S,S-dioxide (8CI);3,3'-Dibromothymolsulfonphthalein;3,3'-Dibromothymolsulfophthalein;Bromthymolblue;Dibromothymolsulfophthalein;NSC 7819;
  • PSA 92.21000
  • LogP 8.57800

Synthetic route

thymol blue
76-61-9

thymol blue

bromothymol 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

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

A

bromothymol blue
76-59-5

bromothymol blue

B

triethylamine
121-44-8

triethylamine

Conditions
ConditionsYield
In acetonitrile at 25℃; Equilibrium constant; other solvents;
C27H28Br2O5S*C5H5N

C27H28Br2O5S*C5H5N

A

bromothymol blue
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

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

C27H28Br2O5S*C6H7N

A

bromothymol blue
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

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

C27H28Br2O5S*C9H7N

A

bromothymol blue
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

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;
bromine
7726-95-6

bromine

thymol blue
76-61-9

thymol blue

acetic acid
64-19-7

acetic acid

bromothymol blue
76-59-5

bromothymol blue

...Expand
thymol
89-83-8

thymol

bromothymol blue
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
4-carboxyphenylboronic acid
14047-29-1

4-carboxyphenylboronic acid

bromothymol blue
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

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%
pyridine
110-86-1

pyridine

bromothymol blue
76-59-5

bromothymol blue

C27H28Br2O5S*C5H5N

C27H28Br2O5S*C5H5N

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

picoline

bromothymol blue
76-59-5

bromothymol blue

C27H28Br2O5S*C6H7N

C27H28Br2O5S*C6H7N

Conditions
ConditionsYield
In toluene Rate constant;
quinoline
91-22-5

quinoline

bromothymol blue
76-59-5

bromothymol blue

C27H28Br2O5S*C9H7N

C27H28Br2O5S*C9H7N

Conditions
ConditionsYield
In toluene Rate constant;
antipyrine
60-80-0

antipyrine

bromothymol blue
76-59-5

bromothymol blue

C27H28Br2O5S*C11H12N2O
111318-30-0

C27H28Br2O5S*C11H12N2O

Conditions
ConditionsYield
In dichloromethane at 15 - 40℃; Equilibrium constant; Thermodynamic data; detected by UV and conductivity; -ΔH, -ΔS and -ΔG;
In dichloromethane at 15℃; var. temp.;
bromothymol blue
76-59-5

bromothymol blue

triethylamine
121-44-8

triethylamine

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

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

Conditions
ConditionsYield
In acetonitrile at 25℃; Equilibrium constant; other solvents;
P,P'-(3-oxo-pentane-1,1-diyl)-bis-phosphonic acid tetraethyl ester
70508-87-1

P,P'-(3-oxo-pentane-1,1-diyl)-bis-phosphonic acid tetraethyl ester

bromothymol blue
76-59-5

bromothymol blue

benzylamine
100-46-9

benzylamine

tetraethyl 3-benzylaminopentane-1,1-bisphosphonate

tetraethyl 3-benzylaminopentane-1,1-bisphosphonate

Conditions
ConditionsYield
With hydrogenchloride; potassium hydroxide; NaCNBH3; acetic acid In methanol; water
...Expand
bromothymol blue
76-59-5

bromothymol blue

clidinium bromide
3485-62-9

clidinium bromide

Br(1-)*C22H26NO3(1+)*C27H28Br2O5S

Br(1-)*C22H26NO3(1+)*C27H28Br2O5S

Conditions
ConditionsYield
pH=3; aq. buffer;
bromothymol blue
76-59-5

bromothymol blue

dequalinium chloride
522-51-0

dequalinium chloride

C27H28Br2O5S*C30H40N4(2+)*2Cl(1-)

C27H28Br2O5S*C30H40N4(2+)*2Cl(1-)

Conditions
ConditionsYield
pH=9; aq. buffer;
bromothymol blue
76-59-5

bromothymol blue

ketokonazole

ketokonazole

C26H28Cl2N4O4*C27H28Br2O5S

C26H28Cl2N4O4*C27H28Br2O5S

Conditions
ConditionsYield
In aq. phosphate buffer pH=3;
bromothymol blue
76-59-5

bromothymol blue

clotrimazole
23593-75-1

clotrimazole

C22H17ClN2*C27H28Br2O5S

C22H17ClN2*C27H28Br2O5S

Conditions
ConditionsYield
In aq. phosphate buffer pH=3;
bromothymol blue
76-59-5

bromothymol blue

fluconazole
86386-73-4

fluconazole

C13H12F2N6O*C27H28Br2O5S

C13H12F2N6O*C27H28Br2O5S

Conditions
ConditionsYield
In aq. phosphate buffer pH=3;
bromothymol blue
76-59-5

bromothymol blue

eszopiclone
138729-47-2

eszopiclone

C17H17ClN6O3*C27H28Br2O5S

C17H17ClN6O3*C27H28Br2O5S

Conditions
ConditionsYield
In aq. buffer Acidic conditions;
trihexyl(tetradecyl)phosphonium chloride
258864-54-9

trihexyl(tetradecyl)phosphonium chloride

bromothymol blue
76-59-5

bromothymol blue

4,4′-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-isopropyl-3-methylphenol) trihexyltetradecylphosphonium salt

4,4′-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-isopropyl-3-methylphenol) trihexyltetradecylphosphonium salt

Conditions
ConditionsYield
In dichloromethane; water for 24h;
4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride

4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride

bromothymol blue
76-59-5

bromothymol blue

C27H28Br2O5S*C21H21N

C27H28Br2O5S*C21H21N

Conditions
ConditionsYield
In aq. acetate buffer
bromothymol blue
76-59-5

bromothymol blue

A

fluorobromothymol blue

fluorobromothymol blue

B

difluorothymol blue

difluorothymol blue

Conditions
ConditionsYield
With acetic acid for 0.0833333h;A n/a
B < 1 %Chromat.
4-Vinylphenylboronic acid
2156-04-9

4-Vinylphenylboronic acid

bromothymol blue
76-59-5

bromothymol blue

A

C35H35BrO5S

C35H35BrO5S

B

C43H42O5S

C43H42O5S

Conditions
ConditionsYield
With potassium phosphate; tetrakis(triphenylphosphine) palladium(0) In ethanol; water at 80℃; Temperature; Reagent/catalyst; Suzuki Coupling;
...Expand
bromothymol blue
76-59-5

bromothymol blue

carbetapentane citrate
23142-01-0

carbetapentane citrate

C20H31NO3*C27H28Br2O5S

C20H31NO3*C27H28Br2O5S

Conditions
ConditionsYield
In chloroform; cyclohexane

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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