3-Chloropropyl isothiocyanate

Base Information

• Chemical Name: 3-Chloropropyl isothiocyanate
• CAS No.: 2799-72-6
• Molecular Formula: C4H6ClNS
• Molecular Weight: 135.617
• European Community (EC) Number: 670-483-6
• DSSTox Substance ID: DTXSID50182269
• Nikkaji Number: J340.563J
• Mol file: 2799-72-6.mol

Synonyms:3-Chloropropyl isothiocyanate;2799-72-6;1-Chloro-3-isothiocyanatopropane;3-Chloropropylisothiocyanate;Propane,1-chloro-3-isothiocyanato-;3-chloroisothiocyanatopropane;SCHEMBL3044129;DTXSID50182269;1-chloro-3-isothiocyanato-propane;ZGFOBQSQLJDLKV-UHFFFAOYSA-N;1-Chloro-3-isothiocyanatopropane #;CAA79972;MFCD00041131;AKOS006237670;FS-4697;FT-0634497;EN300-7562870;A819276

Chemical Property of 3-Chloropropyl isothiocyanate

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.234mmHg at 25°C
• Refractive Index: 1.515
• Boiling Point: 213.9 °C at 760 mmHg
• Flash Point: 83.2 °C
• PSA: 44.45000
• Density: 1.13 g/cm³
• LogP: 1.71810
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 134.9909481
• Heavy Atom Count: 7
• Complexity: 77.8

Purity/Quality:

98%Min ^*data from raw suppliers

3-Chloropropylisothiocyanate 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: Xi,C
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CN=C=S)CCl
• Uses: 3-Chloropropyl Isothiocyanate (CAS# 2799-72-6) can be used to prepare as an insecticide. It can be used to synthesize, and characterize phagocytic activity of human neutrophils.

Technology Process of 3-Chloropropyl isothiocyanate

There total 7 articles about 3-Chloropropyl isothiocyanate 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:

potassium thioacyanate (333-20-0) + 1.3-chlorobromopropane (109-70-6) → 3-Chloropropyl isothiocyanate (2799-72-6)

Guidance literature:

In tetrahydrofuran; at 70 ℃; for 3h;

Reference yield:

calcium thiocyanate (2092-16-2) + 1.3-chlorobromopropane (109-70-6) → 3-Chloropropyl isothiocyanate (2799-72-6)

Guidance literature:

In diethyl ether; at 90 ℃; for 1.5h;

Reference yield:

ammonium thiocyanate + 1.3-chlorobromopropane (109-70-6) → 3-Chloropropyl isothiocyanate (2799-72-6)

Guidance literature:

In ethanol; at 50 ℃; for 4.5h;

upstream raw materials:

thiophosgene

3-chloropropan-1-amine

3-chloropropylamine hydrochloride

potassium thioacyanate

Downstream raw materials:

N-(2-Chloro-5-trifluoromethyl-phenyl)-N'-(5,6-dihydro-4H-[1,3]thiazin-2-yl)-hydrazine; hydrochloride

2-(3,5-bistrifluoromethylphenyl)-4,5-dihydro-6H-thiazine

N-(3,5-Dichloro-phenyl)-N'-(5,6-dihydro-4H-[1,3]thiazin-2-yl)-hydrazine; hydrochloride

N-(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-N'-(2,6-dimethyl-phenyl)-hydrazine; hydrochloride

Refernces

• 1、 Schubert,Behner. "New syntheses of 2-amino-5,6-dihydro-4H-1,3-thiazines". . p. 750 - 762. Retrieved 2007/10/04.