Orbencarb

Base Information

• Chemical Name: Orbencarb
• CAS No.: 34622-58-7
• Molecular Formula: C12H16 Cl N O S
• Molecular Weight: 257.784
• Hs Code.: 29302000
• UNII: 2AZ38X9JHS
• DSSTox Substance ID: DTXSID0058061
• Nikkaji Number: J1.029D
• Wikidata: Q17461535
• Metabolomics Workbench ID: 67723
• Mol file: 34622-58-7.mol

Synonyms:Orbencarb;34622-58-7;Lanray;ORTHOBENCARB;Orbencarb [ISO];S-[(2-chlorophenyl)methyl] N,N-diethylcarbamothioate;S-(2-Chlorobenzyl)-N,N-diethylthiolcarbamate;B 3356;BRN 1968914;Diethylthiocarbamic acid S-(o-chlorobenzyl) ester;Carbamic acid, diethylthio-, S-(o-chlorobenzyl) ester;UNII-2AZ38X9JHS;2AZ38X9JHS;Carbamothioic acid, diethyl-, S-((2-chlorophenyl)methyl) ester;Carbamothioic acid, diethyl-, S-[(2-chlorophenyl)methyl] ester;S-((2-CHLOROPHENYL)METHYL) N,N-DIETHYLCARBAMOTHIOATE;S-(2-Chlorobenzyl) N,N-diethylthiocarbamate;SCHEMBL66777;CHEBI:7778;DTXSID0058061;S-2-chlorobenzyl diethylcarbamothioate;AKOS015888342;S-(2-chlorobenzyl) diethylcarbamothioate;LS-49340;Orbencarb, PESTANAL(R), analytical standard;C11087;S-2-CHLOROBENZYL DIETHYL(THIOCARBAMATE);J-019680;Q17461535;N,N-diethyl{[(2-chlorophenyl)methyl]sulfanyl}formamide

Chemical Property of Orbencarb

Chemical Property:

• Appearance/Colour: Colourless liquid
• Vapor Pressure: 4.38E-05mmHg at 25°C
• Melting Point: 9.0ºC
• Refractive Index: n20/D 1.60
• Boiling Point: 350.5 °C at 760 mmHg
• PKA: -1.28±0.70(Predicted)
• Flash Point: 165.8 °C
• PSA: 45.61000
• Density: 1.179 g/cm³
• LogP: 4.03500
• Storage Temp.: 0-6°C
• Water Solubility.: 24mg/L(temperature not stated)
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 257.0641130
• Heavy Atom Count: 16
• Complexity: 221

Purity/Quality:

98%Min ^*data from raw suppliers

Orbencarb PESTANAL ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCN(CC)C(=O)SCC1=CC=CC=C1Cl

Technology Process of Orbencarb

There total 5 articles about Orbencarb 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%

carbon monoxide (201230-82-2) + 1-chloro-2-(chloromethyl)benzene (611-19-8) + diethylamine (109-89-7) → S-(2-chlorobenzyl) N,N-diethylthiocarbamate (34622-58-7)

Guidance literature:

With sulfur; selenium; In tetrahydrofuran; 1.) 30 deg C; 2.) rt.;

DOI:10.1016/S0040-4020(01)85637-4

Reference yield:

1-chloro-2-(chloromethyl)benzene (611-19-8) + 2,3,4,6,7,8,9,10-octahydro-pyrimido[1,2-a]azepine; compound with diethyl-thiocarbamic acid → S-(2-chlorobenzyl) N,N-diethylthiocarbamate (34622-58-7)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 2h;

DOI:10.1016/S0040-4020(03)00031-0

Reference yield:

1-chloro-2-(chloromethyl)benzene (611-19-8) + diethylamonium N,N'-dimethylmonothiocarbamate (22318-01-0) → S-(2-chlorobenzyl) N,N-diethylthiocarbamate (34622-58-7)

Guidance literature:

In dimethyl sulfoxide; at 20 ℃; for 1h; atmospheric pressure;

DOI:10.1016/j.tet.2004.01.060

upstream raw materials:

carbon oxide sulfide

1-chloro-2-(chloromethyl)benzene

diethylamine

carbon monoxide

Refernces

• 1、 Mizuno, Takumi,Iwai, Toshiyuki,Ito, Takatoshi. "Practical synthesis of S-alkyl thiocarbamate herbicides by carbonylation of amines with carbon monoxide and sulfur". . p. 2869 - 2873. Retrieved 2007/10/03.
• 2、 Mizuno, Takumi,Nishiguchi, Ikuzo,Sonoda, Noboru. "Novel synthesis of S-alkyl thiocarbamates from amines, carbon monoxide, elemental sulfur, and alkyl halides in the presence of a selenium catalyst". . p. 5669 - 5680. Retrieved 2007/10/02.