Allyl isocyanate - CAS 1476-23-9

Catalog:	BB010219
Product Name:	Allyl isocyanate
CAS:	1476-23-9
Synonyms:	3-isocyanatoprop-1-ene

Technical Data

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Computed Properties

IUPAC Name:	3-isocyanatoprop-1-ene
Description:	Allyl isocyanate (CAS# 1476-23-9) is an organic building block used in various chemical synthesis. It can also be used in the study of the rate constants for the gas phase reactions of ozone, OH radical and NO(3) radical with allyl isocyanate (AIC).
Molecular Weight:	83.09
Molecular Formula:	C4H5NO
Canonical SMILES:	C=CCN=C=O
InChI:	InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2
InChI Key:	HXBPYFMVGFDZFT-UHFFFAOYSA-N
Boiling Point:	87-89 ℃ (lit.)
Density:	0.94 g/mL at 25 ℃ (lit.)
Appearance:	Colorless liquid
MDL:	MFCD00002044
LogP:	0.50820

Publication Number	Title	Priority Date
CN-113372496-A	Modified cyclodextrin and preparation method and application thereof	20210705
KR-20210097084-A	Block copolymer	20210409
CN-112813029-A	3D culture method of medulloblastoma cells and application of medulloblastoma cells in drug screening	20210201
CN-112920085-A	Curing agent containing energy terminal alkenyl, preparation method and application	20210128
CN-112375207-A	Preparation method of phosphorus-nitrogen modified isocyanate	20210114

PMID	Publication Date	Title	Journal
22382320	20120101	Possible involvement of transient receptor potential channels in electrophile-induced insulin secretion from RINm5F cells	Biological & pharmaceutical bulletin
21778226	20110916	Allyl isothiocyanate arrests cancer cells in mitosis, and mitotic arrest in turn leads to apoptosis via Bcl-2 protein phosphorylation	The Journal of biological chemistry
21653898	20110901	Activation characteristics of transient receptor potential ankyrin 1 and its role in nociception	American journal of physiology. Cell physiology
21237300	20110401	Allyl isothiocyanate regulates caspase-1/receptor interacting protein-2 expression	International immunopharmacology
20870284	20110101	Functional neovascularization of biodegradable dextran hydrogels with multiple angiogenic growth factors	Biomaterials

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Related Functional Groups

Nitrogen Compounds

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[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[514801-07-1]
3-[(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

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GHS Hazard Statement:	H226 (90.7%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P272, P280, P285, P301+P310, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P333+P313, P337+P313, P342+P311, P361, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	81.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	83.037113783
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	83.037113783
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8