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CAS No.: | 76-61-9 |
---|---|
Name: | Thymol Blue |
Molecular Structure: | |
Formula: | C27H30O5S |
Molecular Weight: | 466.598 |
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)-; |
EINECS: | 200-973-3 |
Density: | 1.252 g/cm3 |
Melting Point: | 221-224 °C |
Boiling Point: | 580.5 °C at 760 mmHg |
Flash Point: | 304.9 °C |
Solubility: | Soluble in alcohol and dilute alkali solutions. Insoluble in water. |
Appearance: | brown to green powder or crystals |
Risk Codes: | 10 |
Safety: | 24/25 |
Transport Information: | UN 1170 3/PG 3 |
PSA: | 92.21000 |
LogP: | 7.05300 |
2-sulfobenzoic acid cyclic anhydride
thymol
A
2-(4-hydroxy-5-isopropyl-2-methyl-benzoyl)-benzenesulfonic acid
B
thymol blue
Conditions | Yield |
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With zinc(II) chloride at 105 - 110℃; |
Conditions | Yield |
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at 100 - 110℃; |
thymol blue
Conditions | Yield |
---|---|
im Sonnenlicht; |
thymol blue
Conditions | Yield |
---|---|
With sulfuric acid Erhitzen der Reaktionsloesung mit Thymol auf 140grad; |
Conditions | Yield |
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With phosphorus pentoxide |
Conditions | Yield |
---|---|
With zinc(II) chloride at 100 - 110℃; |
thymol
(E)-3-Ureido-but-2-enoic acid ethyl ester
A
2-(4-hydroxy-5-isopropyl-2-methyl-benzoyl)-benzenesulfonic acid
B
thymol blue
Conditions | Yield |
---|---|
at 105 - 110℃; |
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.