4,4'-Thiobis(2-tert-butyl-6-methylphenol)

Base Information

• Chemical Name: 4,4'-Thiobis(2-tert-butyl-6-methylphenol)
• CAS No.: 96-66-2
• Molecular Formula: C22H30O2S
• Molecular Weight: 358.545
• Hs Code.: 2930909090
• European Community (EC) Number: 202-522-6
• NSC Number: 58409
• UNII: 9NZP7NUO2Y
• DSSTox Substance ID: DTXSID8059136
• Nikkaji Number: J12.988G
• Mol file: 96-66-2.mol

Synonyms:96-66-2;4,4'-Thiobis(6-tert-butyl-o-cresol);Antioxidant E 736;Thioalkofen BM;Tioalkofen BM;Antioxidant 736;Ethyl 736;4,4'-Thiobis(2-tert-butyl-6-methylphenol);4,4'-Thiobis(2-(tert-butyl)-6-methylphenol);Ethyl antioxidant 736;Ethanox 736;TB 2;Phenol, 4,4'-thiobis[2-(1,1-dimethylethyl)-6-methyl-;6,6'-Di-tert-butyl-4,4'-thiodi-o-cresol;E 736;NSC 58409;4,4'-Thio-bis(6-tert-butyl-o-cresol);o-CRESOL, 4,4'-THIOBIS(6-t-BUTYL-;EINECS 202-522-6;UNII-9NZP7NUO2Y;9NZP7NUO2Y;BRN 2061707;o-Cresol, 4,4'-thiobis[6-tert-butyl-;2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol;Phenol, 4,4'-thiobis(2-(1,1-dimethylethyl)-6-methyl-;3-tert-Butyl-4-hydroxy-5-methylphenyl sulfide;NSC58409;NSC-58409;4,4'-Thiobis(2-(1,1-dimethylethyl)-6-methylphenol);o-Cresol, 4,4'-thiobis(6-tert-butyl-;3-t-butyl-4-hydroxy-5-methylphenyl sulfide;4,4/'-Thiobis(2-tert-butyl-o-methylphenol);4,4'-sulfanediylbis(2-tert-butyl-6-methylphenol);4,4'-Thiobis[2-tert-butyl-6-methylphenol];4,4'-Thiobis(2-methyl-6-tert-butylphenol);NCIOpen2_007803;Oprea1_507371;Oprea1_649972;SCHEMBL27236;DTXSID8059136;YFHKLSPMRRWLKI-UHFFFAOYSA-;o-Cresol,4'-thiobis(6-t-butyl-;4,4'-thiobis(6-t-butyl-o-cresol);MFCD00008823;o-Cresol,4'-thiobis[6-tert-butyl-;4,4-thiobis(6-tert-butyl-o-cresol);4,4'-thiobis (6-t-butyl-o-cresol);AKOS001017065;2-(tert-butyl)-4-[3-(tert-butyl)-4-hydroxy-5-methylphenylthio]-6-methylphenol;2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methyl-phenyl)sulfanyl-6-methyl-phenol;2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl]-6-methylphenol;4,4\'-Thiobis(6-tert-butyl-o-cresol);NCGC00334036-01;LS-55443;3-t-butyl-4-hydroxy-5-methylphenylsulfide;CS-0179768;E-736;FT-0743775;T1672;3-tert-butyl-4-hydroxy-5methylphenyl sulfide;4,4/'-Thiobis(2-tert-butyl-6-methylphenol);D92499;AB00375978-03;bis(3-t-butyl-4-hydroxy-5-methylphenyl) sulfide;A901133;Bis(3-tert-butyl-4-hydroxy-5-methylphenyl) Sulfide;Phenol,4'-thiobis[2-(1,1-dimethylethyl)-6-methyl-;Q27272800;WLN: 1X1&1&R BQ C1 ESR DQ C1 DX1&1&1;Z56791647

Chemical Property of 4,4'-Thiobis(2-tert-butyl-6-methylphenol)

Chemical Property:

• Vapor Pressure: 3.79E-10mmHg at 25°C
• Melting Point: 127 °C
• Refractive Index: 1.594
• Boiling Point: 488 °C at 760 mmHg
• PKA: 11.00±0.36(Predicted)
• Flash Point: 236.635 °C
• PSA: 65.76000
• Density: 1.119 g/cm³
• LogP: 6.46080
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 7.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 358.19665137
• Heavy Atom Count: 25
• Complexity: 396

Purity/Quality:

99% ^*data from raw suppliers

4,4'-Thiobis(6-tert-butyl-o-cresol) >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Plastics & Rubber -> Curing Agents (Aromatic)
• Canonical SMILES: CC1=CC(=CC(=C1O)C(C)(C)C)SC2=CC(=C(C(=C2)C)O)C(C)(C)C
• Uses: 4,4''-Thiobis(6-tert-butyl-o-cresol) is an additive used in halogen-free flame-retardant polyolefin sheath.

Technology Process of 4,4'-Thiobis(2-tert-butyl-6-methylphenol)

There total 2 articles about 4,4'-Thiobis(2-tert-butyl-6-methylphenol) 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:

bis-(4-hydroxy-3-methyl-5-t-butylphenyl) sulphide radical (40190-57-6) → 6,6'-di-tert-butyl-4,4'-thiodi-o-cresol (96-66-2)

Guidance literature:

With 2,6-Di-t-butyl-4-methoxyphenol; at -29.6 - 20.4 ℃; Thermodynamic data; Equilibrium constant; ΔG;

DOI:10.1039/a707856k

Reference yield:

→ 6,6'-di-tert-butyl-4,4'-thiodi-o-cresol (96-66-2)

Guidance literature:

Reference yield: 55.0%

bis-allylnickel chloride + 6,6'-di-tert-butyl-4,4'-thiodi-o-cresol (96-66-2) + sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate (79060-88-1) → [Ni(4,4'-thio-bis(6-tert-butyl-o-cresol))2(η3-allyl)](B(3,5-(CF3)2C6H3)4) (1167574-03-9)

Guidance literature:

In diethyl ether; under inert atm.; using Schlenk technique; Et2O soln. of 4,4'-thio-bis(6-tert-butyl)-o-cresol and NaB((CF3)2C6H3)4 added to stirred soln. of Ni complex in Et2O at -60°C; after 2 h cooling bath removed, stirredat room temp. overnight; solvent evapd. under vac., residue extd. with CH2Cl2; soln. filtered, concd.; crystd. twice from CH2Cl2-hexane; elem. anal.;

DOI:10.1016/j.jorganchem.2009.11.041

upstream raw materials:

bis-(4-hydroxy-3-methyl-5-t-butylphenyl) sulphide radical

Downstream raw materials:

4,4'Thiobis-(2-methyl-6-tert.-butylanisol)

bis-(4-hydroxy-3-methyl-5-t-butylphenyl) sulphide radical

methyl 2-methyl-2-oxiranecarboxylate

[Ni(4,4'-thio-bis(6-tert-butyl-o-cresol))2(η3-allyl)](B(3,5-(CF3)2C6H3)4)