Thiocyanic acid, 2-(dimethylamino)trimethylene ester

Base Information

• Chemical Name: Thiocyanic acid, 2-(dimethylamino)trimethylene ester
• CAS No.: 997-70-6
• Molecular Formula: C₇H₁₁N₃S₂
• Molecular Weight: 201.316
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID70244217
• Nikkaji Number: J26.172F
• Wikidata: Q83128522
• Mol file: 997-70-6.mol

Synonyms:Thiocyanic acid, 2-(dimethylamino)trimethylene ester;997-70-6;2-(Dimethylamino)trimethylene thiocyanate;[2-(dimethylamino)-3-thiocyanatopropyl] thiocyanate;BRN 1906393;SCHEMBL11311949;DTXSID70244217;2-Dimethylamino-1,3-di(thiocyanato)propane;LS-152670

Chemical Property of Thiocyanic acid, 2-(dimethylamino)trimethylene ester

Chemical Property:

• Vapor Pressure: 0.000149mmHg at 25°C
• Boiling Point: 332.1°C at 760 mmHg
• Flash Point: 154.6°C
• PSA: 101.42000
• Density: 1.209g/cm³
• LogP: 1.34516
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 201.03943971
• Heavy Atom Count: 12
• Complexity: 189

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C(CSC#N)CSC#N

Technology Process of Thiocyanic acid, 2-(dimethylamino)trimethylene ester

There total 4 articles about Thiocyanic acid, 2-(dimethylamino)trimethylene 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: 80.0%

1,3-dithiocyanato-2-bromopropane + N,N-dimethylammonium chloride (506-59-2) → 2-dimethylamino-1,3-dithiocyanatopropane (997-70-6)

Guidance literature:

With potassium carbonate; In acetonitrile; at 80 ℃; for 8h;

Reference yield: 75.0%

ammonium thiocyanate + 1,2,3-tribromopropane (96-11-7) → 2-dimethylamino-1,3-dithiocyanatopropane (997-70-6)

Guidance literature:

ammonium thiocyanate; 1,2,3-tribromopropane; In N,N-dimethyl-formamide; at 50 ℃;

With N,N-dimethylammonium chloride; potassium carbonate; In N,N-dimethyl-formamide; at 70 ℃; for 8h;

Reference yield:

1,3-dithiocyanato-2-propanone (85977-67-9) + dimethyl amine (124-40-3) → 2-dimethylamino-1,3-dithiocyanatopropane (997-70-6)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In methanol; water; at 100 ℃; for 24h; under 37503.8 Torr; Reagent/catalyst; Autoclave;

upstream raw materials:

1,2,3-tribromopropane

N,N-dimethylammonium chloride

1,3-dithiocyanato-2-propanone

dimethyl amine

Refernces

• 1、 -. "Synthetic process of cartap intermediate". Paragraph 0044; 0045; 0046; 0047; 0048; 0049-0052. . Retrieved 2017/07/19.