4-tert-Butyldiphenyl sulfide

Base Information

• Chemical Name: 4-tert-Butyldiphenyl sulfide
• CAS No.: 85609-03-6
• Molecular Formula: C16H18S
• Molecular Weight: 242.385
• European Community (EC) Number: 679-554-6
• DSSTox Substance ID: DTXSID20465132
• Nikkaji Number: J2.620.592A
• Wikidata: Q72503067
• Mol file: 85609-03-6.mol

Synonyms:4-tert-Butyldiphenyl sulfide;85609-03-6;4-Tert-butyl diphenyl sulfide;(4-(tert-butyl)phenyl)(phenyl)sulfane;105854-98-6;1-tert-butyl-4-phenylsulfanylbenzene;1-tert-butyl-4-(phenylsulfanyl)benzene;(p-t-Butylphenylthio)benzene;BENZENE,[(1-PHENYLBUTYL)THIO]-;4-t-butylphenyl phenyl sulfide;SCHEMBL2754910;4-tert-butylphenyl phenyl sulfide;DTXSID20465132;KGRAEJDVHXHGSQ-UHFFFAOYSA-N;(4-tert-butylphenyl)(phenyl)sulfane;MFCD06200845;AKOS015898663;AC-24521;AS-63162;B3484;CS-0456434;FT-0619479;(1S-trans)-2-Fluorocyclopropanecarbonylchloride;D89019;J-502087

Chemical Property of 4-tert-Butyldiphenyl sulfide

Chemical Property:

• Vapor Pressure: 7.71E-05mmHg at 25°C
• Refractive Index: 1.593
• Boiling Point: 352.6 °C at 760 mmHg
• Flash Point: 158.9 °C
• PSA: 25.30000
• Density: 1.05g/cm³
• LogP: 5.13530
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 242.11292175
• Heavy Atom Count: 17
• Complexity: 214

Purity/Quality:

99% ^*data from raw suppliers

4-tert-Butyldiphenyl Sulfide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)SC2=CC=CC=C2

Technology Process of 4-tert-Butyldiphenyl sulfide

There total 31 articles about 4-tert-Butyldiphenyl sulfide 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: 95.0%

iodobenzene (591-50-4) + 4-t-butylbenzenethiol (2396-68-1) → phenyl p-(tert-butyl)phenyl sulfide (85609-03-6)

Guidance literature:

With potassium phosphate; copper(l) iodide; cis-1,2-cyclohexane; In N,N-dimethyl-formamide; at 60 ℃; for 6h;

DOI:10.1021/jo1004179

Reference yield: 93.0%

1-ethylsulfanyl-4-(1,1-dimethylethyl)benzene (30506-33-3) + anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) → ethene (74-85-1) + phenyl p-(tert-butyl)phenyl sulfide (85609-03-6)

Guidance literature:

With isopentyl nitrite; In 1,4-dioxane; 1,2-dichloro-ethane; for 0.75h; Heating;

DOI:10.1246/cl.1983.249

Reference yield: 92.0%

S-Phenyl benzenethiosulfonate (1212-08-4) + 1-(4-tert-butylphenyl)-2,5-diphenyl-1H-pyrrole → phenyl p-(tert-butyl)phenyl sulfide (85609-03-6)

Guidance literature:

1-(4-tert-butylphenyl)-2,5-diphenyl-1H-pyrrole; With lithium; In tetrahydrofuran; at 0 ℃; for 8h; Schlenk technique; Inert atmosphere;

S-Phenyl benzenethiosulfonate; In tetrahydrofuran; at 0 ℃; for 2h; Reagent/catalyst; Schlenk technique; Inert atmosphere;

DOI:10.1055/a-1482-2567

upstream raw materials:

1-ethylsulfanyl-4-(1,1-dimethylethyl)benzene

anthranilic acid

1-bromo-4-tert-butylbenzene

thiophenol

Downstream raw materials:

1-(tert-butyl)-4-(phenylsulfonyl)benzene

2-phenylbenzo[d]oxazole

2-(4-(tert-butyl)phenyl)benzo[d]oxazole

Refernces

• 1、 Hommelsheim, Renè,Nú?ez Ponce, Heliana Michaela,Truong, Khai-Nghi,Rissanen, Kari,Bolm, Carsten. "2-Sulfoximidoyl acetic acids from multicomponent petasis reactions and their use as building blocks in syntheses of sulfoximine benzodiazepine analogues". supporting information. p. 3415 - 3420. Retrieved 2021/05/04.
• 2、 Lam, Long Yin,Ma, Cong. "Chan-Lam-Type C-S Coupling Reaction by Sodium Aryl Sulfinates and Organoboron Compounds". supporting information. p. 6164 - 6168. Retrieved 2021/08/16.