Thymol Blue

Base Information

• Chemical Name: Thymol Blue
• CAS No.: 76-61-9
• Deprecated CAS: 18611-66-0,2877-93-2,264233-99-0,313494-17-6,354556-94-8,384814-32-8,400864-47-3,405271-03-6,551921-90-5,672309-78-3,720671-81-8,264233-99-0,2877-93-2,313494-17-6,384814-32-8,400864-47-3,405271-03-6,551921-90-5,672309-78-3,720671-81-8
• Molecular Formula: C27H30O5S
• Molecular Weight: 466.598
• Hs Code.: 2934 99 90
• European Community (EC) Number: 200-973-3
• NSC Number: 11238
• UNII: 8YB4804L4M
• DSSTox Substance ID: DTXSID5058800
• Nikkaji Number: J4.181E
• Wikipedia: Thymol_blue
• Wikidata: Q420396
• Mol file: 76-61-9.mol

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)-;

Chemical Property of Thymol Blue

Chemical Property:

• Appearance/Colour: brown to green powder or crystals
• Melting Point: 221-224 °C
• Refractive Index: 1.599
• Boiling Point: 580.5 °C at 760 mmHg
• PKA: Pka1:1.65(at 25℃)(PH=1.2 to 2.8) Pka2:8.9(at 25℃)(PH=8.0 to 9.6)
• Flash Point: 304.9 °C
• PSA: 92.21000
• Density: 1.252 g/cm³
• LogP: 7.05300
• Storage Temp.: Store at RT.
• Solubility.: 0.11g/l
• Water Solubility.: Soluble in alcohol and dilute alkali solutions. Insoluble in water.
• XLogP3: 6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 466.18139523
• Heavy Atom Count: 33
• Complexity: 751

Purity/Quality:

98%,99%, ^*data from raw suppliers

Thymol blue ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Dyes -> Indicator Dyes
• Canonical SMILES: CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O
• Uses: As as acid-base indicator; pH: red 1.2 to yellow 2.8; also yellow 8.0 to blue 9.6. Thymol Blue is a useful pH indicator compound. Dyes and metabolites.

Technology Process of Thymol Blue

There total 13 articles about Thymol Blue which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

thymol (89-83-8) → 2-(4-hydroxy-5-isopropyl-2-methyl-benzoyl)-benzenesulfonic acid (861304-71-4) + thymol blue (76-61-9)

Guidance literature:

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

Reference yield:

2-sulfobenzoic acid cyclic anhydride (81-08-3) + thymol (89-83-8) → 2-(4-hydroxy-5-isopropyl-2-methyl-benzoyl)-benzenesulfonic acid (861304-71-4) + thymol blue (76-61-9)

Guidance literature:

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

Reference yield:

thymol (89-83-8) → thymol blue (76-61-9)

Guidance literature:

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

upstream raw materials:

2-sulfobenzoic acid cyclic anhydride

thymol

2-chlorosulfonylbenzoyl chloride

(E)-3-Ureido-but-2-enoic acid ethyl ester

Downstream raw materials:

bromothymol blue

Methylthymolblau

2-sulfobenzoic acid

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