BUTYL ISOTHIOCYANATE

Base Information

• Chemical Name: BUTYL ISOTHIOCYANATE
• CAS No.: 592-82-5
• Molecular Formula: C5H9 N S
• Molecular Weight: 115.199
• Hs Code.: 29309090
• European Community (EC) Number: 209-770-4
• NSC Number: 194808
• UNII: 4Y31800S6C
• DSSTox Substance ID: DTXSID7060467
• Nikkaji Number: J33.546K
• Wikidata: Q27122105
• Metabolomics Workbench ID: 44824
• ChEMBL ID: CHEMBL1814588
• Mol file: 592-82-5.mol

Synonyms:Isothiocyanicacid, butyl ester (6CI,7CI,8CI); 1-Isothiocyanatobutane; Butyl isothiocyanate;Butyl mustard oil; NSC 194808; n-Butyl isothiocyanate

Chemical Property of BUTYL ISOTHIOCYANATE

Chemical Property:

• Appearance/Colour: clear colorless to yellow liquid
• Vapor Pressure: 2.19mmHg at 25°C
• Melting Point: 115 °C
• Refractive Index: n20/D 1.5(lit.)
• Boiling Point: 168°Cat760mmHg
• Flash Point: 66.1°C
• PSA: 44.45000
• Density: 0.92g/cm³
• LogP: 1.88930
• Sensitive.: Moisture Sensitive
• Water Solubility.: Insoluble in water.
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 115.04557046
• Heavy Atom Count: 7
• Complexity: 74.1

Purity/Quality:

99% ^*data from raw suppliers

Isothiocyanic acid butyl ester ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 20/21/22-34-42
• Safety Statements: 23-26-36/37-39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCN=C=S
• Uses: 1-Butyl isothiocyanate participates in the synthesis and characterization of Poly(N-Propargylthiourea). Participates in the Synthesis of 2-Aminobenzothiazoles via Copper (I)-Catalyzed Cross-Coupling with Part-Per-Million Catalyst Loadings. Thiols reactions with 1-Butyl isothiocyanate in aquatic toxicity data in the TETRATOX assay and reactivity data in an abiotic thiol assay. utyl isothiocyanate has been used as capping reagent to immobilize the functionalized derivative of Oregon Green 514 molecular switch on a preformed amino self assembled monlayer.

Technology Process of BUTYL ISOTHIOCYANATE

There total 29 articles about BUTYL 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-butylamine (109-73-9,85404-21-3) → butyl isothiocyanate (592-82-5)

Guidance literature:

carbon disulfide; N-butylamine; With tetra-(n-butyl)ammonium iodide; In dimethyl sulfoxide; for 0.166667h; Green chemistry;

With iodine; In dimethylsulfoxide-d6; at 20 ℃; for 0.25h; Green chemistry;

DOI:10.1080/00304948.2021.1975487

Reference yield: 94.0%

di-2-pyridyl thionocarbonate (96989-50-3) + N-butylamine (109-73-9,85404-21-3) → 2-hydroxypyridin (142-08-5) + butyl isothiocyanate (592-82-5)

Guidance literature:

In dichloromethane; for 0.0833333h; Ambient temperature;

DOI:10.1016/S0040-4039(00)98578-2

Reference yield: 93.0%

ethyl butyldithiocarbamate (56134-96-4) → butyl isothiocyanate (592-82-5) + ethanethiol (75-08-1)

Guidance literature:

at 250 - 260 ℃;

upstream raw materials:

carbon disulfide

3-n-butyl-1-phenylthiourea

thiophosgene

N-butylamine

Downstream raw materials:

N-butylacetamide

4-Butyl-2-methyl-thiosemicarbazid

1-n-Dodecyl-3-n-butyl-2-thioharnstoff

N-butyl-N'-(N,N-dimethyl-sulfanilyl)-thiourea

Refernces

• 1、 Srivastava, Nitin. "Tetrabutylammonium Iodide/I2 Mediated Convenient and Green Synthesis of Substituted Organic Isothiocyanates". . p. 562 - 570. Retrieved 2021/10/07.
• 2、 Gavara, Laurent,Legru, Alice,Verdirosa, Federica,Sevaille, Laurent,Nauton, Lionel,Corsica, Giuseppina,Mercuri, Paola Sandra,Sannio, Filomena,Feller, Georges,Coulon, Rémi,De Luca, Filomena,Cerboni, Giulia,Tanfoni, Silvia,Chelini, Giulia,Galleni, Moreno,Docquier, Jean-Denis,Hernandez, Jean-Fran?ois. "4-Alkyl-1,2,4-triazole-3-thione analogues as metallo-β-lactamase inhibitors". . . Retrieved 2021/06/15.