Thymol blue supplier | CasNO.76-61-9

Name
Thymol Blue
EINECS 200-973-3
CAS No. 76-61-9
Density 1.252 g/cm³
Solubility Soluble in alcohol and dilute alkali solutions. Insoluble in water.
Melting Point 221-224 °C
Formula C₂₇H₃₀O₅S
Boiling Point 580.5 °C at 760 mmHg
Molecular Weight 466.598
Flash Point 304.9 °C
Transport Information UN 1170 3/PG 3
Appearance brown to green powder or crystals
Safety 24/25
Risk Codes 10
Molecular Structure
Hazard Symbols
Synonyms Thymosulfonphthalein;4-[7-(4-hydroxy-2-methyl-5-propan-2-yl-phenyl)-9,9-dioxo-8-oxa-9$l^{6}-thiabicyclo[4.3.0]nona-1,3,5-trien-7-yl]-5-methyl-2-propan-2-yl-phenol;Phenol, 4,4-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S,S-dioxide;Thymolsulfophthalein;5-19-03-00462 (Beilstein Handbook Reference);Thymol, 6,6-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide;Thymolsulphonphthalein;Thymolsulfonephalein;Thymolsulfonephthalein;Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol- 3-ylidene)bis[5-methyl-2-(1-methylethyl)-;
PSA 92.21000
LogP 7.05300

Synthetic route

: 81-08-3
2-sulfobenzoic acid cyclic anhydride

: 89-83-8
thymol

A: 861304-71-4
2-(4-hydroxy-5-isopropyl-2-methyl-benzoyl)-benzenesulfonic acid

B: 76-61-9
thymol blue

Conditions

Conditions	Yield
With zinc(II) chloride at 105 - 110℃;

...Expand

: 89-83-8
thymol

: 34684-21-4
2-chlorosulfonylbenzoyl chloride

A: 2-(2-isopropyl-5-methyl-phenoxysulfonyl)-benzoic acid-(2-isopropyl-5-methyl-phenyl ester)

B: 76-61-9
thymol blue

Conditions

Conditions	Yield
at 100 - 110℃;

...Expand

: 2-(4,4'-dihydroxy-5,5'-diisopropyl-2,2'-dimethyl-benzhydryl)-benzenesulfonic acid

: 76-61-9
thymol blue

Conditions

Conditions	Yield
im Sonnenlicht;

1,1-dioxo-1λ6-benz<d>isothiazol-3-one: 1,1-dioxo-1λ6-benz<d>isothiazol-3-one

: 76-61-9
thymol blue

Conditions

Conditions	Yield
With sulfuric acid Erhitzen der Reaktionsloesung mit Thymol auf 140grad;

: 89-83-8
thymol

ammonium salt of/the/ 2-sulfo-benzoic acid: ammonium salt of/the/ 2-sulfo-benzoic acid

: 76-61-9
thymol blue

Conditions

Conditions	Yield
With phosphorus pentoxide

: 89-83-8
thymol

benzoic acid o-sulfonic acid-dichloride: benzoic acid o-sulfonic acid-dichloride

: 76-61-9
thymol blue

Conditions

Conditions	Yield
With zinc(II) chloride at 100 - 110℃;

: 89-83-8
thymol

: 5435-44-9, 22243-66-9
(E)-3-Ureido-but-2-enoic acid ethyl ester

benzoic acid o-sulfonic acid endo anhydride: benzoic acid o-sulfonic acid endo anhydride

A: 861304-71-4
2-(4-hydroxy-5-isopropyl-2-methyl-benzoyl)-benzenesulfonic acid

B: 76-61-9
thymol blue

Conditions

Conditions	Yield
at 105 - 110℃;

...Expand

: 89-83-8
thymol

dichloride of/the/ benzoic acid o-sulfonic acid: dichloride of/the/ benzoic acid o-sulfonic acid

A: 76-61-9
thymol blue

B benzoic acid o-sulfonic acid dithymyl ester: benzoic acid o-sulfonic acid dithymyl ester

Conditions

Conditions	Yield
at 100 - 110℃;

...Expand

: 2-(4,4'-dihydroxy-5,5'-diisopropyl-2,2'-dimethyl-benzhydryl)-benzenesulfonic acid

: 7732-18-5
water

air: air

: 76-61-9
thymol blue

...Expand

: 2-(4,4'-dihydroxy-5,5'-diisopropyl-2,2'-dimethyl-benzhydryl)-benzenesulfonic acid

air: air

alkali: alkali

: 76-61-9
thymol blue

...Expand

: 861304-71-4
2-(4-hydroxy-5-isopropyl-2-methyl-benzoyl)-benzenesulfonic acid

A: 76-61-9
thymol blue

B 2-sulfo-benzoic acid endo anhydride: 2-sulfo-benzoic acid endo anhydride

: 861304-71-4
2-(4-hydroxy-5-isopropyl-2-methyl-benzoyl)-benzenesulfonic acid

: 5435-44-9, 22243-66-9
(E)-3-Ureido-but-2-enoic acid ethyl ester

A: 76-61-9
thymol blue

B 2-sulfo-benzoic acid endo anhydride: 2-sulfo-benzoic acid endo anhydride

Conditions

Conditions	Yield
at 135℃;

...Expand

: 89-83-8
thymol

2-sulfo-benzoic acid endo anhydride: 2-sulfo-benzoic acid endo anhydride

A: 861304-71-4
2-(4-hydroxy-5-isopropyl-2-methyl-benzoyl)-benzenesulfonic acid

B: 76-61-9
thymol blue

Conditions

Conditions	Yield
With zinc(II) chloride at 105 - 110℃;

...Expand

: 67-56-1
methanol

: 76-61-9
thymol blue

: 3,3-bis-(5-isopropyl-4-methoxy-2-methyl-phenyl)-3H-benz[c][1,2]oxathiol-1,1-dioxide

: 141-52-6
sodium ethanolate

: 76-61-9
thymol blue

: 62625-21-2
3,3-bis-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-3H-benz[c][1,2]oxathiol-1,1-dioxide ; disodium-compound

: 76-61-9
thymol blue

: 108-24-7
acetic anhydride

: 3,3-bis-(4-acetoxy-5-isopropyl-2-methyl-phenyl)-3H-benz[c][1,2]oxathiol-1,1-dioxide

: 76-61-9
thymol blue

: 98-88-4
benzoyl chloride

: 3,3-bis-(4-benzoyloxy-5-isopropyl-2-methyl-phenyl)-3H-benz[c][1,2]oxathiol-1,1-dioxide

: 76-61-9
thymol blue

: 62-53-3
aniline

: 2-(4,4'-dianilino-α-hydroxy-5,5'-diisopropyl-2,2'-dimethyl-benzhydryl)-benzenesulfonic acid-lactone

Conditions

Conditions	Yield
at 115 - 120℃;

: 76-61-9
thymol blue

: 2-(4,4'-dihydroxy-5,5'-diisopropyl-2,2'-dimethyl-benzhydryl)-benzenesulfonic acid

Conditions

Conditions	Yield
With water; zinc

: 76-61-9
thymol blue

: 76-59-5
bromothymol blue

Conditions

Conditions	Yield
With bromine; acetic acid

: 76-61-9
thymol blue

A: 632-25-7
2-sulfobenzoic acid

B: 2,2'-Methyl-5,5'-isopropyl-4,4'-diphenoquinon

Conditions

Conditions	Yield
With sulfuric acid; bromate In water at 25℃; for 24h; Rate constant; Mechanism; different H2SO4 conc.; different ionic strength; in the presence of aq. Br2;

: 7732-18-5
water

: 76-61-9
thymol blue

zinc dust: zinc dust

: 2-(4,4'-dihydroxy-5,5'-diisopropyl-2,2'-dimethyl-benzhydryl)-benzenesulfonic acid

...Expand

: 7726-95-6
bromine

: 76-61-9
thymol blue

: 64-19-7
acetic acid

: 76-59-5
bromothymol blue

...Expand

: 76-61-9
thymol blue

disodium-salt of bis-carboxymethyl-amine: disodium-salt of bis-carboxymethyl-amine

: 3778-22-1
3,3'-bis[N,N-bis(carboxymethyl)aminomethyl]thymolsulfonphthalein

Conditions

Conditions	Yield
With formaldehyd; acetic acid

: 76-61-9
thymol blue

A: difluorothymol blue

B: monofluorothymolsulfonphthalein

C: thymolbenzein

Conditions

Conditions	Yield
With acetic acid for 0.0833333h;	A n/a B n/a C 5 %Chromat.

...Expand

Thymol blue Consensus Reports

Reported in EPA TSCA Inventory.

Thymol blue Specification

The IUPAC name of Thymol blue is 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ⁶-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol. With the CAS registry number 76-61-9, it is also named as Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S,S-dioxide. The product's categories are analytical chemistry; indicator (pH); pH indicators. It is brown to green powder or crystals which is stable, combustible and incompatible with strong oxidizing agents. Dust may form an explosive mixture with air, so people should avoid contact with skin and eyes.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 6.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.62; (4)ACD/LogD (pH 7.4): 6.62; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 6; (8)Index of Refraction: 1.611; (9)Molar Refractivity: 129.35 cm³; (10)Molar Volume: 372.4 cm³; (11)Polarizability: 51.27×10^-24 cm³; (12)Surface Tension: 51.3 dyne/cm; (13)Enthalpy of Vaporization: 90.05 kJ/mol; (14)Vapour Pressure: 4.46E-14 mmHg at 25°C; (15)Rotatable Bond Count: 4; (16)Tautomer Count: 45; (17)Exact Mass: 466.181395; (18)MonoIsotopic Mass: 466.181395; (19)Topological Polar Surface Area: 92.2; (20)Heavy Atom Count: 33; (21)Complexity: 751.

Uses of Thymol blue: It is used as medicine in clinical diagnosis. And it is also used as pH indicator which has two color range: (1) changes from red to yellow between 1.2-2.8 in acid range; (2) changes from yellow to blue between 8.0-9.6 in alkaline range.

People can use the following data to convert to the molecule structure.
1. SMILES: O=S2(=O)OC(c1ccccc12)(c3cc(c(O)cc3C)C(C)C)c4cc(c(O)cc4C)C(C)C;
2. InChI: InChI=1/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3.

Product Name

Thymol Blue

Synthetic route

Thymol blue Consensus Reports

Thymol blue Specification

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