Nonyl isothiocyanate

Base Information

• Chemical Name: Nonyl isothiocyanate
• CAS No.: 4430-43-7
• Molecular Formula: C10H19 N S
• Molecular Weight: 185.334
• Hs Code.: 2930909090
• European Community (EC) Number: 671-343-7
• DSSTox Substance ID: DTXSID60963203
• Mol file: 4430-43-7.mol

Synonyms:Nonyl isothiocyanate;1-Isothiocyanatononane;4430-43-7;1-nonyl isothiocyanate;Isothiocyanic acid, nonyl ester;n-nonyl isothiocyanate;1-Isothiocyanatononane #;SCHEMBL1457042;DTXSID60963203;MFCD00041141;AKOS006230766;FT-0682052;A826534

Chemical Property of Nonyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0194mmHg at 25°C
• Refractive Index: 1.4910
• Boiling Point: 260.8°Cat760mmHg
• Flash Point: 112.4°C
• PSA: 44.45000
• Density: 0.89g/cm³
• LogP: 3.83980
• Sensitive.: Moisture Sensitive
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 185.12382078
• Heavy Atom Count: 12
• Complexity: 128

Purity/Quality:

99% ^*data from raw suppliers

NonylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCN=C=S

Technology Process of Nonyl isothiocyanate

There total 1 articles about Nonyl 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:

Ag(1+)*SCSNHC9H19(1-)={AgSCSNHC9H19} → silver sulfide + n-nonyl isothiocyanate (4430-43-7) + hydrogen sulfide (7783-06-4)

Guidance literature:

Reference yield: 95.0%

(-)-(1S,2R,3S,4R,5R,6S)-2-amino-3,4,5,6-tetrakisbenzyloxycyclohexanol (949887-66-5) + n-nonyl isothiocyanate (4430-43-7) → 1-nonyl-3-((1R,2S,3R,4R,5S,6S)-2,3,4,5-tetrakis(benzyloxy)-6-hydroxycyclohexyl)thiourea (1287225-92-6)

Guidance literature:

In tetrahydrofuran; at 45 ℃; for 18h; chemoselective reaction;

DOI:10.1021/ja111480z

Reference yield: 95.0%

n-nonyl isothiocyanate (4430-43-7) + (1R,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis(benzyloxy)-6-(nonylamino)cyclohexanol (1287225-28-8) → 1,3-dinonyl-1-((1R,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis(benzyloxy)-6-hydroxycyclohexyl)thiourea (1287225-64-2)

Guidance literature:

In tetrahydrofuran; at 45 ℃; for 18h; chemoselective reaction;

DOI:10.1021/ja111480z

Downstream raw materials:

1-nonyl-3-((1R,2S,3R,4R,5S,6S)-2,3,4,5-tetrakis(benzyloxy)-6-hydroxycyclohexyl)thiourea

1,3-dinonyl-1-((1S,2S,3R,4R,5S,6S)-2,3,4,5-tetrakis(benzyloxy)-6-hydroxycyclohexyl)thiourea

1,3-dinonyl-1-((1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis(benzyloxy)-6-hydroxycyclohexyl)thiourea

1,3-dinonyl-1-((1R,2S,3R,4R,5S,6S)-2,3,4,5-tetrakis(benzyloxy)-6-hydroxycyclohexyl)thiourea