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538337

Sigma-Aldrich

2-Chloroethyl isocyanate

low HCl, 97%

Synonym(s):

β-Chloroethylisocyanate, 1-Chloro-2-isocyanatoethane

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About This Item

Linear Formula:
ClCH2CH2NCO
CAS Number:
1943-83-5
Molecular Weight:
105.52
Beilstein:
1071429
EC Number:
217-734-4
MDL number:
MFCD00002043
UNSPSC Code:
12352100
PubChem Substance ID:
24878322
NACRES:
NA.22

Assay

97%

refractive index

n20/D 1.447 (lit.)

bp

141-142 °C (lit.)

density

1.237 g/mL at 25 °C (lit.)

storage temp.

2-8°C

SMILES string

ClCCN=C=O

InChI

1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2

InChI key

BCMYXYHEMGPZJN-UHFFFAOYSA-N

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Application

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)-one
  • 1-(2-chloroethyl)-3-(2-hydroxyethyl) urea
  • 3-substituted 1-(2-chloroethyl)-3-β-glycosylureas
  • 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea (CCNU)
  • (2-chloroethyl)-4-acetoxybenzyl ester

Signal Word

Danger

Hazard Classifications

Acute Tox. 3 Inhalation - Acute Tox. 3 Oral - Eye Irrit. 2 - Flam. Liq. 3 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

132.8 °F - closed cup

Flash Point(C)

56 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Synthesis and evaluation of several new (2-chloroethyl) nitrosocarbamates as potential anticancer agents
Reynolds RC, et al.
Journal of Medicinal Chemistry, 43.8, 1484-1488 (2000)
Antitumour imidazotetrazines. 1. Synthesis and chemistry of 8-carbamoyl-3-(2-chloroethyl) imidazo [5, 1-d]-1, 2, 3, 5-tetrazin-4 (3H)-one, a novel broad-spectrum antitumor agent
Stevens, Malcolm FG, et al.
Journal of Medicinal Chemistry, 27.2, 196-201 (1984)
Reactions of 1, 3-bis (2-chloroethyl)-1-nitrosourea and 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea in aqueous solution
Weinkam RJ and Lin HS.
Journal of Medicinal Chemistry, 22.10, 1193-1198 (1979)
M R Davis et al.
Chemical research in toxicology, 6(3), 376-383 (1993-05-01)
The antitumor agent N,N'-bis(2-chloroethyl)-N-nitrosourea (BCNU) is known to be unstable in aqueous solution, and to degrade spontaneously to reactive alkylating and carbamoylating intermediates. Whereas the alkylating component is believed to be responsible for the antitumor effects of this drug, it
S Ren et al.
AAPS pharmSci, 1(3), E14-E14 (2001-12-14)
It has been reported that the toxicity of carmustine (BCNU)/cyclophosphamide (CY)/etoposide regimen (when BCNU is split into 4 doses) is less than that of BCNU/CY/cisplatin regimen (when the same amount of BCNU is administered as a single dose). We hypothesized
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