4-tert-Butylphenyl isothiocyanate

Base Information

• Chemical Name: 4-tert-Butylphenyl isothiocyanate
• CAS No.: 19241-24-8
• Molecular Formula: C11H13NS
• Molecular Weight: 191.297
• Hs Code.: 2930909090
• European Community (EC) Number: 671-011-1
• DSSTox Substance ID: DTXSID80172830
• Nikkaji Number: J307.728D
• Mol file: 19241-24-8.mol

Synonyms:4-tert-Butylphenyl isothiocyanate;19241-24-8;1-tert-Butyl-4-isothiocyanatobenzene;4-t-Butylphenyl isothiocyanate;4-(tert-butyl)phenyl isothiocyanate;4-tert-butylPHENylisoTHIOCYANATE;Benzene, 1-(1,1-dimethylethyl)-4-isothiocyanato-;Benzene,1-(1,1-dimethylethyl)-4-isothiocyanato-;1-(tert-butyl)-4-isothiocyanatobenzene;Benzyl2-chloroethylsulphide;4-t-butylphenylisothiocyanate;p-t-butylphenyl isothiocyanate;SCHEMBL1434985;4-tert-butylphenyl-isothiocyanate;DTXSID80172830;MFCD00022059;1-tert-butyl-4-isothiocyanato-benzene;AKOS009158313;1-tert-Butyl-4-isothiocyanatobenzene #;PS-10279;Isothiocyanic Acid 4-tert-Butylphenyl Ester;B4984;FT-0619512;4-tert-Butylphenyl isothiocyanate, AldrichCPR;A813571

Chemical Property of 4-tert-Butylphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0084mmHg at 25°C
• Melting Point: 42 °C
• Refractive Index: 1.531
• Boiling Point: 275.8 °C at 760 mmHg
• Flash Point: 122.8 °C
• PSA: 44.45000
• Density: 0.96 g/cm³
• LogP: 3.71840
• Storage Temp.: Keep Cold
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 191.07687059
• Heavy Atom Count: 13
• Complexity: 203

Purity/Quality:

98% ^*data from raw suppliers

4-tert-Butylphenyl Isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T,Xi
• Statements: 20/21/22-36/37/38-43
• Safety Statements: 26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)N=C=S

Technology Process of 4-tert-Butylphenyl isothiocyanate

There total 17 articles about 4-tert-Butylphenyl isothiocyanate 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: 92.0%

thiophosgene (463-71-8) + 4-tert-Butylaniline (769-92-6) → 4-(tert-butylbenzyl)isothiocyanate (19241-24-8)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 23 ℃; for 1h;

DOI:10.1002/anie.202004321

Reference yield: 84.0%

4-tert-butylphenyl dithiocarbamic acid triethylammonium → 4-(tert-butylbenzyl)isothiocyanate (19241-24-8)

Guidance literature:

With sodium persulfate; potassium carbonate; In water; at 20 ℃; for 1h; chemoselective reaction; Green chemistry;

DOI:10.1039/c8gc02261e

Reference yield: 83.0%

4-tert-Butylaniline (769-92-6) + (2-bromo-2,2-difluoro-acetyl)oxysodium → 4-(tert-butylbenzyl)isothiocyanate (19241-24-8)

Guidance literature:

With sulfur; potassium phosphate; copper(l) iodide; In acetonitrile; at 100 ℃; for 12h; Schlenk technique;

DOI:10.1039/c8cc09190k

upstream raw materials:

N,N'-bis-(4-tert-butyl-phenyl)-thiourea

1-(4-tert-butylphenyl)-3-phenylthiourea

1,3-di(p-tert-butylphenyl)carbodiimide

4-tert-Butylaniline

Downstream raw materials:

1-(4-tert-butylphenyl)-3-phenylthiourea

C₁₉H₂₄N₆S₂

C₂₀H₂₀N₄O

C₂₁H₂₄N₄

Refernces

• 1、 An, Zhenyu,Liu, Yafeng,Ren, Yi,Wang, Ting,Yan, Rulong. "A catalyst-free method for the synthesis of 1,4,2-dithiazoles from isothiocyanates and hydroxylamine triflic acid salts". supporting information. p. 6206 - 6209. Retrieved 2021/07/28.
• 2、 Feng, Wei,Zhang, Xing-Guo. "Organophosphine-free copper-catalyzed isothiocyanation of amines with sodium bromodifluoroacetate and sulfur". supporting information. p. 1144 - 1147. Retrieved 2019/01/28.