Phenylthiocarbamic acid isopropyl ester

Base Information

• Chemical Name: Phenylthiocarbamic acid isopropyl ester
• CAS No.: 2150-31-4
• Molecular Formula: C10H13 N O S
• Molecular Weight: 195.285
• NSC Number: 4621
• DSSTox Substance ID: DTXSID70944109
• Nikkaji Number: J1.219.677F
• Mol file: 2150-31-4.mol

Synonyms:2150-31-4;NSC4621;SCHEMBL11222830;DTXSID70944109;FJFQKLYYYLPHND-UHFFFAOYSA-N;NSC-4621;AKOS001026860;o-Isopropyl-N-phenylthioimidocarbonic acid;UPCMLD0ENAT0400-3254:001;EU-0034053;o-Isopropyl hydrogen phenylimidothiocarbonate #;O-Propan-2-yl hydrogen phenylcarbonimidothioate;Z56756641

Chemical Property of Phenylthiocarbamic acid isopropyl ester

Chemical Property:

• Vapor Pressure: 0.014mmHg at 25°C
• Boiling Point: 258°Cat760mmHg
• Flash Point: 109.9°C
• Density: 1.147g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 195.07178521
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC(=S)NC1=CC=CC=C1

Technology Process of Phenylthiocarbamic acid isopropyl ester

There total 9 articles about Phenylthiocarbamic acid isopropyl ester 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: 79.0%

iodobenzene (591-50-4) + O-2-propyl thiocarbamate (691-61-2) → O-2-propyl phenylthiocarbamate (2150-31-4)

Guidance literature:

With sodium t-butanolate; In toluene; at 100 ℃; for 3h; chemoselective reaction;

DOI:10.1039/c9nj00028c

Reference yield: 74.0%

bromobenzene (108-86-1,52753-63-6) + O-2-propyl thiocarbamate (691-61-2) → O-2-propyl phenylthiocarbamate (2150-31-4)

Guidance literature:

With sodium t-butanolate; In toluene; at 100 ℃; for 3h; chemoselective reaction;

DOI:10.1039/c9nj00028c

Reference yield: 72.0%

O-2-propyl thiocarbamate (691-61-2) + phenylboronic acid (98-80-6) → O-2-propyl phenylthiocarbamate (2150-31-4)

Guidance literature:

With sodium t-butanolate; In toluene; at 100 ℃; for 3h; chemoselective reaction;

DOI:10.1039/c9nj00028c

upstream raw materials:

phenyl isothiocyanate

isopropyl alcohol

N,N-diphenylthiourea

potassium isopropylxanthate

Downstream raw materials:

{triethylphosphinegold(I)-SC(=NPh)O(i-Pr)}

{triphenylphosphinegold(I)-SC(=NPh)O(i-Pr)}

{(Cy)3phosphinegold(I)-SC(=NPh)O(i-Pr)}

(Ph₃P)₂Cu(I)[iPrOC(=S)N(H)Ph]Cl

Refernces

• 1、 Perveen, Shahnaz,Yasmin, Arfa,Khan, Khalid Mohammed. "Effect of successive increase in alcohol chains on reaction with isocyanates and isothiocyanates". experimental part. p. 18 - 23. Retrieved 2010/04/23.