N-(3-isothiocyanatopropyl)-N,N-dimethylamine

Base Information

• Chemical Name: N-(3-isothiocyanatopropyl)-N,N-dimethylamine
• CAS No.: 27421-70-1
• Molecular Formula: C6H12 N2 S
• Molecular Weight: 144.241
• Hs Code.: 2930909090
• European Community (EC) Number: 835-684-7
• DSSTox Substance ID: DTXSID20181840
• Nikkaji Number: J441.002E
• Mol file: 27421-70-1.mol

Synonyms:27421-70-1;N-(3-isothiocyanatopropyl)-N,N-dimethylamine;3-isothiocyanato-N,N-dimethylpropan-1-amine;3-Isothiocyanato-N,N-dimethyl-1-propanamine;3-(Dimethylamino)propyl isothiocyanate;(3-Isothiocyanato-propyl)-dimethyl-amine;(3-isothiocyanatopropyl)dimethylamine;3-((Dimethylamino)phenyl isothiocyanate;MFCD00041132;SCHEMBL1267765;dimethylaminopropyl isothiocyanate;DTXSID20181840;3-dimethylaminopropyl isothiocyanate;AC1792;STK397537;AKOS000101195;LS-02394;SY064039;FT-0679252;EN300-11924;3-Isothiocyanato-N,N-dimethyl-1-propanamine #;Z57046236

Chemical Property of N-(3-isothiocyanatopropyl)-N,N-dimethylamine

Chemical Property:

• Vapor Pressure: 0.261mmHg at 25°C
• Boiling Point: 204.7°Cat760mmHg
• Flash Point: 77.6°C
• PSA: 47.69000
• Density: 0.95g/cm³
• LogP: 1.04090
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 144.07211956
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

98%min ^*data from raw suppliers

N-(3-isothiocyanatopropyl)-N,N-dimethylamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)CCCN=C=S

Technology Process of N-(3-isothiocyanatopropyl)-N,N-dimethylamine

There total 7 articles about N-(3-isothiocyanatopropyl)-N,N-dimethylamine 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: 99.0%

carbon disulfide (75-15-0,12122-00-8) + 1-amino-3-(dimethylamino)propane (109-55-7) → 3-(dimethylamino)propyl isothiocyanate (27421-70-1)

Guidance literature:

carbon disulfide; 1-amino-3-(dimethylamino)propane; With triethylamine; In tetrahydrofuran; at 0 - 20 ℃;

With dmap; di-tert-butyl dicarbonate; In tetrahydrofuran; at 0 - 20 ℃; for 2h;

DOI:10.1002/cmdc.201500418

Reference yield: 91.0%

N-(3-Dimethylamino-propyl)-dithiocarbamidsaeure (18997-72-3) → 3-(dimethylamino)propyl isothiocyanate (27421-70-1)

Guidance literature:

With chloroformic acid ethyl ester; sodium carbonate; In dichloromethane; water; at -5 - 30 ℃; for 0.25h;

Reference yield:

thiophosgene (463-71-8) + 1-amino-3-(dimethylamino)propane (109-55-7) → 3-(dimethylamino)propyl isothiocyanate (27421-70-1)

Guidance literature:

With sodium hydrogencarbonate; In chloroform; water; for 1h; Ambient temperature;

DOI:10.1021/ja00041a010

upstream raw materials:

dichloromethane

N-(3-Dimethylamino-propyl)-dithiocarbamidsaeure

C₆H₁₃N₂S₂^(1-)*Na⁽¹⁺⁾

thiophosgene

Downstream raw materials:

1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride

N-(3-dimethylaminopropyl)-N-ethylcarbodiimide

Refernces

• 1、 -. "Method for preparing isothiocyanate from ethyl chloroformate". Paragraph 0041; 0043. . Retrieved 2018/05/16.
• 2、 -. "1 - (3-dimethylamino-propyl) - 3-ethyl carbodiimide hydrochloride preparation method". Paragraph 0053. . Retrieved 2017/05/10.