2-Chloroethyl isocyanate

Base Information

• Chemical Name: 2-Chloroethyl isocyanate
• CAS No.: 1943-83-5
• Molecular Formula: C3H4ClNO
• Molecular Weight: 105.524
• Hs Code.: 29291090
• European Community (EC) Number: 217-734-4
• NSC Number: 87418
• UNII: KJ4TMD25MS
• DSSTox Substance ID: DTXSID2062080
• Nikkaji Number: J27.136E
• Mol file: 1943-83-5.mol

Synonyms:2-chloroethyl isocyanate;NSC 87418;NSC-87418

Chemical Property of 2-Chloroethyl isocyanate

Chemical Property:

• Appearance/Colour: liquid
• Vapor Pressure: 7.88mmHg at 25°C
• Melting Point: 135 C
• Refractive Index: n20/D 1.447(lit.)
• Boiling Point: 135 ºC
• Flash Point: 56 ºC
• PSA: 29.43000
• Density: 1.237
• LogP: 0.56100
• Storage Temp.: 2-8°C
• Sensitive.: Lachrymatory
• Water Solubility.: reacts
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 104.9981414
• Heavy Atom Count: 6
• Complexity: 67.2

Purity/Quality:

99% ^*data from raw suppliers

2-Chloroethyl Isocyanate 96% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,T,C
• Statements: 20/21/22-36/37/38-42-34-23/24/25
• Safety Statements: 26-36-45-38-36/37/39-28A-23-7/9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(CCl)N=C=O
• Uses: 2-Chloroethyl isocyanate may be used in the synthesis of:8-carbamoyl-3-(2-chloroethyl)imidazo[5,1-d]-l,2,3,5-tetrazin-4(3H)-one1-(2-chloroethyl)-3-(2-hydroxyethyl) urea3-substituted 1-(2-chloroethyl)-3-β-glycosylureas1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea (CCNU)(2-chloroethyl)-4-acetoxybenzyl ester

Technology Process of 2-Chloroethyl isocyanate

There total 12 articles about 2-Chloroethyl isocyanate 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: 100.0%

C3H4ClN3O (98384-97-5) → 2-chloroethyl isothiocyanate (1943-83-5)

Guidance literature:

Heating;

DOI:10.1016/j.bmc.2009.04.003

Reference yield: 82.0%

bis(trichloromethyl) carbonate (32315-10-9) + chloroethylamine (689-98-5) → 2-chloroethyl isothiocyanate (1943-83-5)

Guidance literature:

In methanol; at 80 ℃; for 1h; Solvent; Temperature; Inert atmosphere;

Reference yield: 52.0%

2-chloropropionyl chloride (625-36-5) → 2-chloroethyl isothiocyanate (1943-83-5)

Guidance literature:

With sodium azide; In benzene; for 5h; Heating;

upstream raw materials:

phosgene

2-chloroethanamine hydrochloride

ethyleneimine

dimethylenecyclourethane

Downstream raw materials:

N-(2-chloro-ethyl)-N'-[1]naphthyl-urea

N-(2-chloroethyl)-N'-cyclohexylurea

N-(2-chloro-ethyl)-N'-(4-chloro-phenyl)-urea

N-(4-acetyl-phenyl)-N'-(2-chloro-ethyl)-urea

Refernces

• 1、 Kondaskar, Atul,Kondaskar, Shilpi,Fishbein, James C.,Carter-Cooper, Brandon A.,Lapidus, Rena G.,Sadowska, Mariola,Edelman, Martin J.,Hosmane, Ramachandra S.. "Structure-based drug design and potent anti-cancer activity of tricyclic 5:7:5-fused diimidazo[4,5-d:4′,5′-f][1,3]diazepines". . p. 618 - 631. Retrieved 2013/02/25.
• 2、 Lebedev,Lebedeva,Sheludyakov,Ovcharuk,Kovaleva,Ustinova. "Organosilicon synthesis of isocyanates: II. Synthesis of aliphatic, carbocyclic, and fatty-aromatic isocyanates". . p. 469 - 477. Retrieved 2008/02/07.