2-Chloroethyl isocyanate - CAS 1943-83-5

Name: 2-Chloroethyl isocyanate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	1-chloro-2-isocyanatoethane
Description:	2-Chloroethyl isocyanate (CAS# 1943-83-5) is used as a reagent and building block in chemical synthesis. In particular, it is used in the preparation of functionalized aminobenzoboroxoles which are potential anti-cancer agents and also the synthesis of 3-(2-chloroethyl)-5-methyl-6-phenyl-8-(trifluoromethyl)-5,6-dihydropyrazolo[3,4-f][1,2,3,5]tetrazepin-4-(3H)-one which also exhibit antiproliferative activity.
Molecular Weight:	105.52
Molecular Formula:	C3H4ClNO
Canonical SMILES:	C(CCl)N=C=O
InChI:	InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2
InChI Key:	BCMYXYHEMGPZJN-UHFFFAOYSA-N
Boiling Point:	135 °C
Density:	1.237 g/cm³
MDL:	MFCD00002043
LogP:	0.56100

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P285, P301+P310, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P311, P312, P321, P330, P332+P313, P337+P313, P342+P311, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
21988206	20111124	Microwave spectrum and conformational composition of 2-chloroethylisocyanide	The journal of physical chemistry. A
21718037	20110811	2-Chloroethylisocyanate. Thermal decomposition and spectroscopic properties	The journal of physical chemistry. A
21604746	20110714	Design, synthesis, biological evaluation, and structure-activity relationships of substituted phenyl 4-(2-oxoimidazolidin-1-yl)benzenesulfonates as new tubulin inhibitors mimicking combretastatin A-4	Journal of medicinal chemistry
16199022	20051212	Anomeric O-acylation of Kdo using alkyl and aryl isocyanates	Carbohydrate research
15857610	20050515	Differential inhibition of cellular glutathione reductase activity by isocyanates generated from the antitumor prodrugs Cloretazine and BCNU	Biochemical pharmacology

Complexity:	67.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	104.9981414
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	104.9981414
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6