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76-59-5

Basic Information
CAS No.: 76-59-5
Name: Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-
Molecular Structure:
Molecular Structure of 76-59-5 (Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-)
Formula: C27H28Br2O5S
Molecular Weight: 624.38
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;
EINECS: 200-971-2
Density: 1.542 g/cm3
Melting Point: 204 °C
Boiling Point: 614.3 °C at 760 mmHg
Flash Point: 325.3 °C
Solubility: slightly soluble in water
Appearance: Pale purple crystalline powder
Hazard Symbols: HarmfulXn
Risk Codes: 10-41-36/37/38-20/21/22
Safety: 24/25-39-26-36
Transport Information:
PSA: 92.21000
LogP: 8.57800
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;
91-22-5

quinoline

76-59-5

bromothymol blue

C27H28Br2O5S*C9H7N

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

antipyrine

76-59-5

bromothymol blue

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.;
76-59-5

bromothymol blue

121-44-8

triethylamine

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;
70508-87-1

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

76-59-5

bromothymol blue

100-46-9

benzylamine

tetraethyl 3-benzylaminopentane-1,1-bisphosphonate

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

bromothymol blue

3485-62-9

clidinium bromide

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

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

bromothymol blue

522-51-0

dequalinium chloride

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

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

bromothymol blue

ketokonazole

C26H28Cl2N4O4*C27H28Br2O5S

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

bromothymol blue

23593-75-1

clotrimazole

C22H17ClN2*C27H28Br2O5S

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

bromothymol blue

86386-73-4

fluconazole

C13H12F2N6O*C27H28Br2O5S

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

bromothymol blue

138729-47-2

eszopiclone

C17H17ClN6O3*C27H28Br2O5S

Conditions
ConditionsYield
In aq. buffer Acidic conditions;
258864-54-9

trihexyl(tetradecyl)phosphonium chloride

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

Conditions
ConditionsYield
In dichloromethane; water for 24h;

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

76-59-5

bromothymol blue

C27H28Br2O5S*C21H21N

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

bromothymol blue

A

fluorobromothymol blue

B

difluorothymol blue

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

4-Vinylphenylboronic acid

76-59-5

bromothymol blue

A

C35H35BrO5S

B

C43H42O5S

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

bromothymol blue

23142-01-0

carbetapentane citrate

C20H31NO3*C27H28Br2O5S

Conditions
ConditionsYield
In chloroform; cyclohexane
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  • Bromothymol BlueCAS NO.: 76-59-5

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    Bromothymol BlueCAS NO.: 76-59-5

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    Bromothymol Blue

    Min.Order: 1 Gram

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  • Bromothymol Blue

  • Casno:

    76-59-5

    Bromothymol Blue

    Min.Order: 1 Gram

    FOB Price:  USD $ 0.0-0.0/Gram

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  • Casno:

    76-59-5

    Bromothymol Blue

    Min.Order: 1 Kilogram

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  • Casno:

    76-59-5

    Bromothymol blue

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  • Casno:

    76-59-5

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  • Casno:

    76-59-5

    Bromothymol Blue

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  • Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-

  • Casno:

    76-59-5

    Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-

    Min.Order: 0

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  • Bromothymol Blue

  • Casno:

    76-59-5

    Bromothymol Blue

    Min.Order: 0

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    Product name: Bromothymol Blue CAS No.: 76-59-5 Synonyms: 3, 3-Dibromothymolsulfonephthalein Chemical Formula: C27H28Br2O5S Visual transition inte…

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  • Bromothymol Blue

  • Casno:

    76-59-5

    Bromothymol Blue

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0/

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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.