Phenyl allyldithiocarbamate

Base Information

• Chemical Name: Phenyl allyldithiocarbamate
• CAS No.: 62118-13-2
• Molecular Formula: C10H11NS2
• Molecular Weight: 209.331
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID00211174
• Nikkaji Number: J67.509A
• Mol file: 62118-13-2.mol

Synonyms:Phenyl allyldithiocarbamate;62118-13-2;Allyldithiocarbamic acid phenyl ester;CARBAMIC ACID, ALLYLDITHIO-, PHENYL ESTER;BRN 2257189;SCHEMBL23375462;DTXSID00211174;N-Allyldithiocarbamic acid phenyl ester;LS-48855;Carbamodithioic acid, 2-propenyl-, phenyl ester

Chemical Property of Phenyl allyldithiocarbamate

Chemical Property:

• Vapor Pressure: 0.000642mmHg at 25°C
• Boiling Point: 309.4°Cat760mmHg
• Flash Point: 140.9°C
• PSA: 76.46000
• Density: 1.17g/cm³
• LogP: 3.25050
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 209.03329170
• Heavy Atom Count: 13
• Complexity: 174

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCNC(=S)SC1=CC=CC=C1

Technology Process of Phenyl allyldithiocarbamate

There total 2 articles about Phenyl allyldithiocarbamate 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: 68.0%

carbon disulfide (75-15-0,12122-00-8) + Diphenyliodonium triflate (66003-76-7) + 1-amino-2-propene (107-11-9,30551-89-4) → N-allyl-N-phenyldithiourethane (62118-13-2)

Guidance literature:

carbon disulfide; 1-amino-2-propene; In dichloromethane; at 20 ℃; for 0.0833333h; Sealed tube;

Diphenyliodonium triflate; In dichloromethane; at 20 ℃; for 2h; Sealed tube;

DOI:10.1021/acs.orglett.1c02220

Reference yield:

thiophenol (108-98-5) + N-allyl isothiocyanate (57-06-7,58391-87-0) → N-allyl-N-phenyldithiourethane (62118-13-2)

Guidance literature:

Reference yield: 78.0%

N-allyl-N-phenyldithiourethane (62118-13-2) → phenyl N-allylthiocarbamate (14467-73-3)

Guidance literature:

With manganese(IV) oxide; In chloroform; Ambient temperature;

DOI:10.1016/S0040-4020(01)88517-3

upstream raw materials:

thiophenol

N-allyl isothiocyanate

carbon disulfide

Diphenyliodonium triflate

Downstream raw materials:

C₁₆H₁₅NS₂

phenyl N-allylthiocarbamate

Refernces

• 1、 Radha Rani,Rahman,Bhalerao. "Manganese dioxide in a new role of Sulfur extrusion in thioamides". . p. 1953 - 1958. Retrieved 2007/10/02.