1,4-Butane diisothiocyanate

Base Information

• Chemical Name: 1,4-Butane diisothiocyanate
• CAS No.: 4430-51-7
• Molecular Formula: C6H8N2S2
• Molecular Weight: 172.275
• Hs Code.: 29309090
• European Community (EC) Number: 623-588-6
• DSSTox Substance ID: DTXSID70196121
• Nikkaji Number: J246.577I
• ChEMBL ID: CHEMBL3752002
• Mol file: 4430-51-7.mol

Synonyms:1,4-Butane diisothiocyanate;4430-51-7;1,4-Diisothiocyanatobutane;Butane, 1,4-diisothiocyanato-;MFCD00041136;tetramethylene diisothiocyanate;1,4-Diisothiocyanatobutane #;SCHEMBL484045;CHEMBL3752002;DTXSID70196121;1,4-Butane diisothiocyanate, 97%;GEO-00603;AKOS005257591;MS-21540;FT-0635293;A826538

Chemical Property of 1,4-Butane diisothiocyanate

Chemical Property:

• Vapor Pressure: 0.00211mmHg at 25°C
• Melting Point: 30-33 °C
• Refractive Index: 1.567
• Boiling Point: 299.5 °C at 760 mmHg
• Flash Point: 139.4 °C
• PSA: 88.90000
• Density: 1.1 g/cm³
• LogP: 1.97220
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 172.01289061
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

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

1,4-Butane diisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R34:Causes burns.
• Hazard Codes: Xn
• Statements: 20/21/22-34-41-22
• Safety Statements: 26-36/37/39-45-39

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(CCN=C=S)CN=C=S
• Use Description: 1,4-Butane diisothiocyanate, a chemical compound, has several important uses across different fields. In the realm of organic chemistry, it acts as a versatile reagent for introducing isothiocyanate functional groups into various organic molecules, making it valuable for synthetic purposes. In the agricultural sector, it can be employed as a soil fumigant to control pests, nematodes, and pathogens, contributing to crop protection and increased agricultural productivity. Additionally, in the field of materials science, this compound may find applications in the synthesis of polymers or coatings with desirable properties, as isothiocyanates are known for their ability to modify surface properties and enhance adhesion. Its multifaceted utility in chemistry, agriculture, and materials underscores its significance in these distinct areas of science and industry.

Technology Process of 1,4-Butane diisothiocyanate

There total 5 articles about 1,4-Butane diisothiocyanate 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:

C12H20N2O4S4 → 1,4-butanediisothiocyanate (4430-51-7)

Guidance literature:

With hydrogenchloride; In chloroform; for 0.25h; Yield given; Ambient temperature;

DOI:10.1016/S0008-6215(98)00286-9

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + 1,4-diaminobutane (110-60-1) → 1,4-butanediisothiocyanate (4430-51-7)

Guidance literature:

With sodium hydroxide; Behandeln der Reaktionsloesung mit Chlorokohlensaeure-aethylester und Behandeln des Reaktionsprodukts mit wss. Kalilauge_.;

DOI:10.1139/v59-309

Reference yield:

→ 1,4-butanediisothiocyanate (4430-51-7)

Guidance literature:

With water; calcium carbonate; benzene;

upstream raw materials:

carbon disulfide

1,4-diaminobutane

potassium thioacyanate

1,4-dichlorobutane

Downstream raw materials:

N,N'-bis(phenylaminothiocarbonyl)-1,4-diaminobutane

Refernces

• 1、 -. "ISOTHIOCYANATE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF". Page/Page column 67; 71-72. . Retrieved 2008/12/07.
• 2、 Yabuuchi,Hisaki,Matuda,Kimura. "Synthesis of new antimicrobials. IV. Synthesis of alkylenebis(thiourea) derivatives and their related compounds". . p. 663 - 668. Retrieved 2007/10/08.