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Cas Database

Name	Bromothymol Blue	EINECS	200-971-2
CAS No.	76-59-5	Density	1.542 g/cm³
PSA	92.21000	LogP	8.57800
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	N/A	Appearance	Pale purple crystalline powder
Safety	24/25-39-26-36	Risk Codes	10-41-36/37/38-20/21/22
Molecular Structure		Hazard Symbols	Xn
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;	Article Data	4

Bromothymol Blue Synthetic route

: 76-61-9
thymol blue

: 76-59-5
bromothymol blue

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In toluene Rate constant;

: 108-89-4
picoline

: 76-59-5
bromothymol blue

: C27H28Br2O5S*C6H7N

Conditions

Conditions	Yield
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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