4-tert-Butylthiophenol

Base Information

• Chemical Name: 4-tert-Butylthiophenol
• CAS No.: 2396-68-1
• Molecular Formula: C10H14S
• Molecular Weight: 166.287
• Hs Code.: 29309090
• European Community (EC) Number: 219-255-6
• NSC Number: 229514,57807,26804
• UNII: 7ME8YQH3TG
• DSSTox Substance ID: DTXSID9048196
• Nikkaji Number: J1.808B
• Wikidata: Q72504328
• Metabolomics Workbench ID: 130659
• ChEMBL ID: CHEMBL3186499
• Mol file: 2396-68-1.mol

Synonyms:4-tert-Butylthiophenol;4-tert-Butylbenzenethiol;2396-68-1;p-tert-Butylthiophenol;p-tert-Butylbenzenethiol;Benzenethiol, p-tert-butyl-;Benzenethiol, 4-(1,1-dimethylethyl)-;p-t-Butylthiophenol;p-tert-Butylphenyl mercaptan;Benzenethiol, p-tert-butylthio-;4-(tert-butyl)thiophenol;4-(tert-Butyl)benzenethiol;NSC 26804;4-t-butylthiophenol;C10H14S;EINECS 219-255-6;4-tert-butyl-benzenethiol;NSC 57807;7ME8YQH3TG;BRN 0606476;4-tert-butylbenzene-1-thiol;AI3-26176;DTXSID9048196;4-(1,1-Dimethylethyl)Benzenethiol;NSC-26804;NSC-57807;NSC-229514;4-06-00-03316 (Beilstein Handbook Reference);Benzenethiol,1-dimethylethyl)-;WLN: SHR DX1&1&1;4-tert-butylbenzenethiolate;p-t-butyl thiophenol;4-t-butyl-thiophenol;4-t-butylbenzenethiol;para-t-butylthiophenol;4-tert-butylbenzenthiol;4-Tertbutyl Thiophenol;p-tert-butyl-thiophenol;para-t-butyl-thiophenol;4-tert. butylthiophenol;4-tert.butyl-thiophenol;p-(tert-butyl)thiophenol;para-(t-butyl)thiophenol;UNII-7ME8YQH3TG;4-tert-butyl benzenethiol;4-tert. butyl-thiophenol;para-(t-butyl)-thiophenol;SCHEMBL67741;4-tert-Butylbenzenethiol, 97%;CHEMBL3186499;DTXCID4028171;AMY6904;EX-A6027;NSC26804;NSC57807;Tox21_303557;MFCD00022067;NSC229514;AKOS009031102;CS-W020815;PS-8737;s12031;NCGC00257390-01;LS-32188;CAS-2396-68-1;B0741;FT-0634245;EN300-21572;A817009;J-015294;J-516010;F0001-0819

Chemical Property of 4-tert-Butylthiophenol

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.0992mmHg at 25°C
• Melting Point: -11 °C
• Refractive Index: n20/D 1.5480(lit.)
• Boiling Point: 230.5 ºC at 760 mmHg
• PKA: 6.76±0.10(Predicted)
• Flash Point: 96.9 ºC
• PSA: 38.80000
• Density: 0.985 g/cm³
• LogP: 3.27280
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Air Sensitive
• Water Solubility.: Insoluble in water.
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 166.08162162
• Heavy Atom Count: 11
• Complexity: 115

Purity/Quality:

99%, ^*data from raw suppliers

4-tert-Butylthiophenol ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S
• Uses: 4-tert-butylthiophenol is used as a pharmaceutical intermediate.

Technology Process of 4-tert-Butylthiophenol

There total 15 articles about 4-tert-Butylthiophenol 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: 98.0%

bis(4-tert-butylphenyl)disulfide (7605-48-3) → 4-t-butylbenzenethiol (2396-68-1)

Guidance literature:

With hydrogen; rhodium hydrido (PEt₃)3 complex; In toluene; for 0.5h; Heating;

DOI:10.1016/j.tetlet.2005.06.169

Reference yield: 93.7%

4-tert-butylbenzenesulfonyl chloride (15084-51-2) → 4-t-butylbenzenethiol (2396-68-1)

Guidance literature:

With hydrogenchloride; chlorosulfonic acid; sodium sulfide; iron; triphenylphosphine; In water; at 200 ℃; for 4h; Solvent; Reagent/catalyst; Temperature;

Reference yield: 68.0%

thiophenol (108-98-5) + isobutene (115-11-7,15220-85-6) → 4-t-butylbenzenethiol (2396-68-1)

Guidance literature:

In toluene;

upstream raw materials:

4-tert-butylbenzenesulfonyl chloride

tert-butyl phenyl sulfide

thiophenol

isobutene

Downstream raw materials:

N,N-Bis-[2-(4-tert-butyl-phenylsulfanyl)-ethyl]-propionamide

Thiokohlensaeure-O-p-tolylester-S-<4-tert.-butyl-phenylestser>-imid

1-(tert-butyl)-4-thiocyanatobenzene

3-((4-(tert-butyl)phenyl)thio)propan-1-ol

Refernces

• 1、 Taraymovich, Ekaterina S.,Korzhenevskii, Andrey B.,Mitasova, Yulia V.,Kumeev, Roman S.,Koifman, Oscar I.,Stuzhin, Pavel A.. "Synthesis and spectral study of tetra(2,3-thianaphtheno)-porphyrazine, its tetra-tert-butyl derivative and their Mg(II), Al(III), Ga(III) and In(III) complexes". experimental part. p. 54 - 65. Retrieved 2012/02/16.
• 2、 Arisawa, Mieko,Sugata, Chiyoshi,Yamaguchi, Masahiko. "Oxidation/reduction interconversion of thiols and disulfides using hydrogen and oxygen catalyzed by a rhodium complex". . p. 6097 - 6099. Retrieved 2007/10/03.