Propyl isothiocyanate

Base Information

• Chemical Name: Propyl isothiocyanate
• CAS No.: 628-30-8
• Molecular Formula: C4H7 N S
• Molecular Weight: 101.172
• Hs Code.: 29309090
• European Community (EC) Number: 211-035-8
• DSSTox Substance ID: DTXSID50211881
• Nikkaji Number: J117.062G
• Metabolomics Workbench ID: 127491
• ChEMBL ID: CHEMBL2251726
• Mol file: 628-30-8.mol

Synonyms:Propyl isothiocyanate;628-30-8;1-Isothiocyanatopropane;propylisothiocyanate;Isothiocyanic Acid Propyl Ester;Propane, 1-isothiocyanato-;n-Propyl isothiocyanate;Isothiocyanic acid, propyl ester;Isothiocyanic acid n-propyl ester;EINECS 211-035-8;AI3-37783;n-propylisothiocyanate;1-isothiocynatopropane;n-propyl-isothiocyanate;1-propyl isothiocyanate;1-isothiocyanato-propane;1-Isothiocyanatopropane #;Propyl isothiocyanate, 98%;SCHEMBL330716;1-Propyl isothiocyanate, 97%;CHEMBL2251726;DTXSID50211881;MFCD00004823;STK399811;AKOS000212402;FT-0627524;I0388;EN300-18647;D91136;J-670001;J-801000;J-802263

Chemical Property of Propyl isothiocyanate

Chemical Property:

• Appearance/Colour: clear light yellow liquid
• Vapor Pressure: 4.3mmHg at 25°C
• Refractive Index: 1.503-1.505
• Boiling Point: 153.3 ºC at 760 mmHg
• Flash Point: -15 ºC
• Density: 0.978
• Storage Temp.: Flammables area
• Sensitive.: Moisture Sensitive
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 101.02992040
• Heavy Atom Count: 6
• Complexity: 63.9

Purity/Quality:

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

N-Propyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C-F,C,F
• Statements: 34-20/21/22-11-36/37
• Safety Statements: 36/37/39-33-27-26-16-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCN=C=S
• Uses: Propyl Isothiocyanate can be used as fungicides for water treatment.

Technology Process of Propyl isothiocyanate

There total 15 articles about Propyl 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: 89.0%

Propyl-dithiocarbamic acid ethyl ester (83962-15-6) → n-Propyl isothiocyanate (628-30-8) + ethanethiol (75-08-1)

Guidance literature:

at 250 - 260 ℃;

Reference yield: 83.0%

propylamine (107-10-8,42939-71-9) + carbon disulfide (75-15-0,12122-00-8) → n-Propyl isothiocyanate (628-30-8)

Guidance literature:

propylamine; carbon disulfide; In tetrahydrofuran; at 0 - 5 ℃; for 3h;

With CYANAMID; triethylamine; In tetrahydrofuran; at 40 ℃; for 3h;

Reference yield: 76.2%

→ n-Propyl isothiocyanate (628-30-8)

Guidance literature:

With C₁₃H₁₆N₂⁽²⁺⁾*2Br₃^(1-); triethylamine; In acetonitrile; at 0 - 20 ℃; for 16h;

upstream raw materials:

propylamine

carbon disulfide

thiophosgene

propyl-dithiocarbamic acid benzyl ester

Downstream raw materials:

1-oxazol-2-yl-3-propyl-thiourea

Propylthiourethan

N-Methylsulfonyl-N'-propylthioharnstoff

1-Propyl-3-(p-vinylbenzolsulfonyl)thioharnstoff

Refernces

• 1、 Grzywa, Renata,Winiarski, ?ukasz,Psurski, Mateusz,Rudnicka, Agata,Wietrzyk, Joanna,Gajda, Tadeusz,Oleksyszyn, Józef. "Synthesis and biological activity of diisothiocyanate-derived mercapturic acids". supporting information. p. 667 - 671. Retrieved 2016/01/09.
• 2、 Li, Deguang,Shu, Yanan,Li, Pingliang,Zhang, Wenbing,Ni, Hanwen,Cao, Yongsong. "Synthesis and structure-activity relationships of aliphatic isothiocyanate analogs as antibiotic agents". . p. 3119 - 3125. Retrieved 2013/07/11.