Hexyl isothiocyanate

Base Information

• Chemical Name: Hexyl isothiocyanate
• CAS No.: 4404-45-9
• Molecular Formula: C7H13NS
• Molecular Weight: 143.253
• Hs Code.: 29309090
• European Community (EC) Number: 224-549-2
• UNII: 2S7C3GA0Z5
• DSSTox Substance ID: DTXSID50196023
• Nikkaji Number: J117.065A
• Wikidata: Q27255537
• Metabolomics Workbench ID: 48189
• ChEMBL ID: CHEMBL298717
• Mol file: 4404-45-9.mol

Synonyms:Hexyl isothiocyanate;4404-45-9;1-Isothiocyanatohexane;1-Hexyl isothiocyanate;n-Hexyl isothiocyanate;Hexane, 1-isothiocyanato-;Isothiocyanic acid, hexyl ester;CCRIS 7549;1-Isothiocyanato-hexane;UNII-2S7C3GA0Z5;2S7C3GA0Z5;EINECS 224-549-2;Hexyl isothiocyanate, 95%;n-hexylisothiocyanate;MFCD00014445;1-Isothiocyanatohexane #;SCHEMBL331230;1-Hexyl isothiocyanate, 97%;CHEMBL298717;L-Leucinebenzylesterhydrochloride;FEMA NO. 4422;DTXSID50196023;HEXYL ISOTHIOCYANATE, 1-;HEXYL ISOTHIOCYANATE [FHFI];AKOS001044539;FS-3912;FT-0607993;EN300-17186;D95721;Q27255537;Z56899052

Chemical Property of Hexyl isothiocyanate

Chemical Property:

• Appearance/Colour: colorless liquid
• Vapor Pressure: 0.349mmHg at 25°C
• Melting Point: 83 °C
• Refractive Index: n20/D 1.491(lit.)
• Boiling Point: 136-138 °C96 mm Hg(lit.)
• Flash Point: 195 °F
• PSA: 44.45000
• Density: 0.933 g/mL at 25 °C(lit.)
• LogP: 2.66950
• Sensitive.: Moisture Sensitive
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 143.07687059
• Heavy Atom Count: 9
• Complexity: 95.1

Purity/Quality:

97% ^*data from raw suppliers

Hexyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 23/24/25-36/37/38-34-20/21/22
• Safety Statements: 23-26-36/37/39-45

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCN=C=S
• Uses: Hexyl isothiocyanate may be used as a starting reagent in the synthesis of hexyl isocyanate.

Technology Process of Hexyl isothiocyanate

There total 18 articles about Hexyl 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: 98.0%

carbon disulfide (75-15-0,12122-00-8) + hexan-1-amine (111-26-2) → n-hexyl isothiocyanate (4404-45-9)

Guidance literature:

carbon disulfide; hexan-1-amine; With triethylamine; In ethanol; at 20 ℃;

With dmap; di-tert-butyl dicarbonate; In ethanol; at 20 ℃; for 0.25h; Further stages.;

DOI:10.1016/j.tetlet.2008.03.045

Reference yield: 98.0%

o-phenyl hexylcarbamothioate (1436862-82-6) → n-hexyl isothiocyanate (4404-45-9)

Guidance literature:

With sodium hydroxide; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1055/s-0033-1338744

Reference yield: 98.0%

1-bromo-hexane (111-25-1) + sodium thiocyanide (540-72-7) → n-hexyl isothiocyanate (4404-45-9)

Guidance literature:

With Tris(3,6-dioxaheptyl)amine; In chlorobenzene; at 100 ℃; for 0.25h; Product distribution; various tris(polyoxaalkyl)amines as phase-transfer catalysts, other alkyl and aryl halides, other sodium salts;

DOI:10.1021/jo00220a009

upstream raw materials:

thiophosgene

hexan-1-amine

1-bromo-hexane

sodium thiocyanide

Downstream raw materials:

4-hexyl-3-thiosemicarbazide

1-Phenyl-6-hexyl-hydrazodithiocarbonamid

1,3-Dihexylthioharnstoff

n-hexyl isocyanide