1,4-Diisocyanatobutane

Base Information

• Chemical Name: 1,4-Diisocyanatobutane
• CAS No.: 4538-37-8
• Molecular Formula: C6H8N2O2
• Molecular Weight: 140.142
• Hs Code.: 29291000
• European Community (EC) Number: 610-246-6
• NSC Number: 510650
• DSSTox Substance ID: DTXSID90325552
• Nikkaji Number: J404.077E
• ChEMBL ID: CHEMBL1403480
• Mol file: 4538-37-8.mol

Synonyms:1,4-Diisocyanatobutane;4538-37-8;Tetramethylene diisocyanate;1,4-Butanediisocyanate;MFCD00075559;NSC 510650;Butane, 1,4-diisocyanato-;NSC510650;1,4-diisocyanato-butane;1,4-Diisocyanatobutane #;1,4-Butanediyl diisocyanate;SCHEMBL20391;CHEMBL1403480;DTXSID90325552;1,4-Diisocyanatobutane, 97.0%;GEO-03216;NSC-510650;NCGC00166001-01;BS-22672;SY104491;A7155;FT-0655231;E78129;1,4-Diisocyanatobutane, technical, >=95.0% (GC);J-803008

Chemical Property of 1,4-Diisocyanatobutane

Chemical Property:

• Appearance/Colour: Clear light yellow liquid
• Vapor Pressure: 0.113mmHg at 25°C
• Melting Point: 0 °C
• Refractive Index: n20/D 1.453
• Boiling Point: 220.5 °C at 760 mmHg
• Flash Point: 106.7 °C
• PSA: 58.86000
• Density: 1.05 g/cm³
• LogP: 0.43820
• Storage Temp.: 2-8°C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 140.058577502
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

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

1,4-Diisocyanatobutane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-27-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(CCN=C=O)CN=C=O

Technology Process of 1,4-Diisocyanatobutane

There total 14 articles about 1,4-Diisocyanatobutane 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: 95.2%

→ 1,4-diisocyanatobutane (4538-37-8)

Guidance literature:

With dibutyltin dilaurate; 3-(3-methyl-1H-imidazol-3-ium-1-yl)propane-1-sulfonate; at 240 ℃; for 2h; under 20 Torr;

Reference yield: 58.0%

1,4-butamethylene-bis(phenyl carbamate) (102016-85-3) → 1,4-diisocyanatobutane (4538-37-8) + phenol (108-95-2,27073-41-2)

Guidance literature:

In diphenylether; at 240 ℃; for 2h; Inert atmosphere;

Reference yield: 57.0%

Adipic acid dichloride (111-50-2) → 1,4-diisocyanatobutane (4538-37-8)

Guidance literature:

Adipic acid dichloride; With sodium azide; In water; acetone;

In cyclohexane; Further stages.; Heating;

DOI:10.1039/b104958p

upstream raw materials:

adipic diazide

phosgene

1,4-diaminobutane

methylammonium carbonate

Downstream raw materials:

N,N'-bis-(aziridine-1-carbonyl)-butanediyldiamine

1,4-butamethylene-bis(phenyl carbamate)

tert-butyl 10,17-dioxo-3,6,21,24-tetraoxa-9,11,16,18-tetraazahexacosane-1,26-diyldicarbamate

tenapanor

Refernces

• 1、 -. "FLOW CHEMISTRY SYNTHESIS OF ISOCYANATES". Paragraph 0175; 0185; 0217-0218; 0222-0227. . Retrieved 2021/06/22.
• 2、 -. "TWO-STEP AND ONE-POT PROCESSES FOR PREPARATION OF ALIPHATIC DIISOCYANATES". Paragraph 0123-0124; 0125. . Retrieved 2017/02/02.