3-Methoxypropyl isothiocyanate

Base Information

• Chemical Name: 3-Methoxypropyl isothiocyanate
• CAS No.: 17702-11-3
• Molecular Formula: C5H9NOS
• Molecular Weight: 131.199
• Hs Code.: 2930909090
• European Community (EC) Number: 665-971-0
• DSSTox Substance ID: DTXSID50170242
• Mol file: 17702-11-3.mol

Synonyms:3-Methoxypropyl isothiocyanate;17702-11-3;1-Isothiocyanato-3-methoxypropane;Propane, 1-isothiocyanato-3-methoxy-;3-methoxypropylisothiocyanate;Propane,1-isothiocyanato-3-methoxy-;SCHEMBL841893;DTXSID50170242;3-Methoxy-n-propyl isothiocyanate;1-isothiocyanato-3-methoxy-propane;1-Isothiocyanato-3-methoxypropane #;BBL027870;MFCD00022063;STK397318;AKOS000101194;?3-METHOXYPROPYL ISOTHIOCYANATE;VS-08607;FT-0607990;EN300-20804;J-802117

Chemical Property of 3-Methoxypropyl isothiocyanate

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.538mmHg at 25°C
• Refractive Index: 1.501-1.503
• Boiling Point: 197.2 °C at 760 mmHg
• Flash Point: 73.1 °C
• PSA: 53.68000
• Density: 0.99 g/cm³
• LogP: 1.12570
• Sensitive.: Moisture Sensitive
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 131.04048508
• Heavy Atom Count: 8
• Complexity: 88.4

Purity/Quality:

97% ^*data from raw suppliers

3-METHOXYPROPYL ISOTHIOCYANATE ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37
• Safety Statements: 39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COCCCN=C=S

Technology Process of 3-Methoxypropyl isothiocyanate

There total 4 articles about 3-Methoxypropyl 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: 33.0%

thiophosgene (463-71-8) + 3-methoxypropylamine (5332-73-0) → 3-methoxypropyl isothiocyanate (17702-11-3)

Guidance literature:

thiophosgene; 3-methoxypropylamine; In chloroform; water; at 25 ℃; for 0.0833333h;

With sodium hydrogencarbonate; In chloroform; water; for 2h; pH=7 - 8;

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + 3-methoxypropylamine (5332-73-0) → 3-methoxypropyl isothiocyanate (17702-11-3)

Guidance literature:

carbon disulfide; With sodium hydroxide; at 4 ℃;

3-methoxypropylamine; for 2h; Heating;

With chloroformic acid ethyl ester; for 0.5h;

DOI:10.1021/jm049263k

Reference yield:

→ 3-methoxypropyl isothiocyanate (17702-11-3)

Guidance literature:

With sodium chlorite; dichloromethane; water;

upstream raw materials:

thiophosgene

3-methoxypropylamine

carbon disulfide

Downstream raw materials:

N-(1-methoxy)propyl thiourea

3-(3-methoxy-propyl)-5,5-diphenyl-2-thioxo-imidazolidin-4-one

2,7-bis(4-hydroxy-3-methoxyphenyl)-8-(3-methoxypropyl)-7,8-dihydro-4H-thiopyrano[2,3-b]pyridine-4,5(6H)-dione

2,7-bis(4-hydroxy-3-methoxyphenyl)-8-(3-methoxypropyl)-7,8-dihydro-2H-thiopyrano[2,3-b]pyridine-4,5(3H,6H)-dione