3-Chloropropyl isocyanate - CAS 13010-19-0

Catalog:	BB007045
Product Name:	3-Chloropropyl isocyanate
CAS:	13010-19-0
Synonyms:	1-chloro-3-isocyanatopropane

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Computed Properties

IUPAC Name:	1-chloro-3-isocyanatopropane
Description:	3-Chloropropyl isocyanate (CAS# 13010-19-0) is a useful research chemical.
Molecular Weight:	119.55
Molecular Formula:	C4H6ClNO
Canonical SMILES:	C(CN=C=O)CCl
InChI:	InChI=1S/C4H6ClNO/c5-2-1-3-6-4-7/h1-3H2
InChI Key:	RQAVSDINDRNIKL-UHFFFAOYSA-N
Boiling Point:	152-154 ℃
Purity:	98 %
Density:	1.165 g/cm³
Appearance:	Clear colorless liquid
MDL:	MFCD00010384
LogP:	0.95110

Publication Number	Title	Priority Date
WO-2021156461-A1	Compounds constituting c20-modified salinomycin derivatives, a method for obtaining the same, a composition containing the same, a use of said compounds and a method for obtaining an intermediate product	20200207
US-2021174983-A1	Compositions for the filling of high aspect ratio vertical interconnect access (via) holes	20191204
WO-2021112933-A1	Compositions for the filling of high aspect ratio vertical interconnect access (via) holes	20191204
CN-110591105-A	Preparation and application of rotaxane molecule with electrochemical activity	20190905
CN-110404520-A	A kind of preparation and application of alkyl imidazole type ionic liquid functionalization quinine silica gel chromatograph stationary phase	20190718

PMID	Publication Date	Title	Journal
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
20400211	20100701	Synthesis, antiproliferative activity evaluation and structure-activity relationships of novel aromatic urea and amide analogues of N-phenyl-N'-(2-chloroethyl)ureas	European journal of medicinal chemistry

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GHS Hazard Statement:	H301 (13.33%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P284, P285, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P304+P341, P305+P351+P338, P310, P312, P320, P321, P322, P330, P332+P313, P337+P313, P342+P311, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	77.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	119.0137915
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	119.0137915
Rotatable Bond Count:	3
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9