3-Bromopropyl isothiocyanate

Base Information

• Chemical Name: 3-Bromopropyl isothiocyanate
• CAS No.: 2799-73-7
• Molecular Formula: C4H6BrNS
• Molecular Weight: 180.07
• Hs Code.: 2930909090
• European Community (EC) Number: 671-013-2
• DSSTox Substance ID: DTXSID60182270
• Mol file: 2799-73-7.mol

Synonyms:3-Bromopropyl isothiocyanate;2799-73-7;1-Bromo-3-isothiocyanatopropane;Propane,1-bromo-3-isothiocyanato-;1-bromo-3-isothiocyanato-propane;3-Bromopropylisothiocyanate;SCHEMBL347936;DTXSID60182270;1-Bromo-3-isothiocyanatopropane #;CAA79973;MFCD00060421;AKOS006227763;FT-0634498;EN300-7562880;A819277

Chemical Property of 3-Bromopropyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0969mmHg at 25°C
• Refractive Index: 1.548
• Boiling Point: 231 °C at 760 mmHg
• Flash Point: 93.5 °C
• PSA: 44.45000
• Density: 1.47 g/cm³
• LogP: 1.87420
• Storage Temp.: Keep Cold
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.94043
• Heavy Atom Count: 7
• Complexity: 77.8

Purity/Quality:

98%min ^*data from raw suppliers

3-Bromopropylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CN=C=S)CBr

Technology Process of 3-Bromopropyl isothiocyanate

There total 2 articles about 3-Bromopropyl 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:

thiophosgene (463-71-8) + 3-bromopropan-1-amine hydrochloride (41236-20-8) → 1-bromo-3-isothiocyanato-propane (2799-73-7)

Guidance literature:

With triethylamine;

Reference yield:

thiophosgene (463-71-8) + 3-bromopropylamine hydrochloride (5003-71-4) → 1-bromo-3-isothiocyanato-propane (2799-73-7)

Guidance literature:

Reference yield: 26.0%

N-(4-chlorophenyl)-[(pyridin-3-yl)methyl]amine (29083-43-0) + 1-bromo-3-isothiocyanato-propane (2799-73-7) → N-(4-chlorophenyl)-N-(4,5,6-trihydro-2-thiazinyl)-[(3-pyridyl)methyl]amine

Guidance literature:

With triethylamine; In ethyl acetate;

upstream raw materials:

thiophosgene

3-bromopropan-1-amine hydrochloride

3-bromopropylamine hydrochloride

Downstream raw materials:

N-(5,6-dihydro-4H-[1,3]thiazin-2-yl)-toluene-4-sulfonamide

N-(5,6-dihydro-4H-[1,3]thiazin-2-yl)-benzenesulfonamide

N-(5,6-dihydro-4H-[1,3]thiazin-2-yl)-3-nitro-benzenesulfonamide

2-(3,5-bis-(4-fluoro-phenyl)-(1,2,4)triazol-1-yl)-1-[4-(5,6-dihydro-4H-(1,3) thiazin-2-yl)-piperazin-1-yl]-ethanone

Refernces