Octyl isothiocyanate

Base Information

• Chemical Name: Octyl isothiocyanate
• CAS No.: 4430-45-9
• Molecular Formula: C9H17NS
• Molecular Weight: 171.307
• Hs Code.: 2930909090
• European Community (EC) Number: 224-625-5
• UNII: 9I83N3TI03
• DSSTox Substance ID: DTXSID10196120
• Nikkaji Number: J102.365I
• ChEMBL ID: CHEMBL2285740
• Mol file: 4430-45-9.mol

Synonyms:Octyl isothiocyanate;1-Isothiocyanatooctane;4430-45-9;n-Octyl isothiocyanate;octylisothiocyanate;1-octyl isothiocyanate;Octane, 1-isothiocyanato-;Isothiocyanic acid, octyl ester;9I83N3TI03;EINECS 224-625-5;MFCD00041139;n-octylisothiocyanate;1-Isothiocyanatooctane #;SCHEMBL331051;UNII-9I83N3TI03;CHEMBL2285740;octyl isothiocyanate, AldrichCPR;Isothiocyanic Acid n-Octyl Ester;DTXSID10196120;AKOS003354787;MS-20180;FT-0607995;O0464;D91876;EN300-7692016;J-650080;J-802260

Chemical Property of Octyl isothiocyanate

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.0451mmHg at 25°C
• Refractive Index: 1.49
• Boiling Point: 245.4 °C at 760 mmHg
• Flash Point: 101.5 °C
• PSA: 44.45000
• Density: 0.9 g/cm³
• LogP: 3.44970
• Sensitive.: Moisture Sensitive
• Water Solubility.: It hydrolyzes in water.
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 171.10817072
• Heavy Atom Count: 11
• Complexity: 117

Purity/Quality:

97% ^*data from raw suppliers

OctylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,T
• Statements: 36/37/38-20/21/22-34-25-20/21
• Safety Statements: 36/37/39-26-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCN=C=S
• Uses: 1-Octyl isothiocyanate can be used to produce 1-(6-methyl-quinolin-2-yl)-3-octyl-thiourea. It is used as intermediates in pharmaceutical industry.

Technology Process of Octyl isothiocyanate

There total 16 articles about Octyl 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: 95.0%

carbon disulfide (75-15-0,12122-00-8) + n-Octylamine (111-86-4) → n-octylisothiocyanate (4430-45-9)

Guidance literature:

carbon disulfide; n-Octylamine; With potassium carbonate; In water; at 20 ℃; for 1h; Inert atmosphere;

With 1,3,5-trichloro-2,4,6-triazine; In dichloromethane; water; at 0 ℃; for 0.5h; Inert atmosphere;

With sodium hydroxide; In dichloromethane; water; pH=11; Inert atmosphere;

DOI:10.3762/bjoc.8.6

Reference yield: 94.0%

n-octyl isocyanide (70159-85-2) → n-octylisothiocyanate (4430-45-9)

Guidance literature:

With sulfur; rhodium hydrido (PEt₃)3 complex; In acetone; for 2h; Heating;

DOI:10.1016/j.tetlet.2005.01.069

Reference yield: 91.0%

Octyl-dithiocarbamic acid ethyl ester (83962-19-0) → n-octylisothiocyanate (4430-45-9) + ethanethiol (75-08-1)

Guidance literature:

at 250 - 260 ℃;

upstream raw materials:

carbon disulfide

2,2,2-trifluoro-N-octylacetamide

Octyl-dithiocarbamic acid ethyl ester

n-octyl isocyanide

Downstream raw materials:

C₁₆H₂₄Cl₂N₄S

C₂₁H₂₆N₂O₂S₃

N⁴-octyl thiosemicarbazide