Ethyl isothiocyanate - CAS 542-85-8

Catalog:	BB028586
Product Name:	Ethyl isothiocyanate
CAS:	542-85-8
Synonyms:	isothiocyanatoethane

Technical Data

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Computed Properties

IUPAC Name:	isothiocyanatoethane
Description:	Ethyl isothiocyanate (CAS# 542-85-8) is a useful research chemical, a pharmaceutical intermediate.
Molecular Weight:	87.14
Molecular Formula:	C3H5NS
Canonical SMILES:	CCN=C=S
InChI:	InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
InChI Key:	HBNYJWAFDZLWRS-UHFFFAOYSA-N
Boiling Point:	130-132 °C
Melting Point:	-6 °C
Purity:	95 %
Density:	0.995 g/cm³
Appearance:	Colorless liquid
Storage:	Flammables area
MDL:	MFCD00004820
LogP:	1.10910

Publication Number	Title	Priority Date
WO-2015187088-A1	Mth1 inhibitors for treatment of cancer	20140604
WO-2015187089-A1	Mth1 inhibitors for treatment of inflammatory and autoimmune conditions	20140604
WO-2015195177-A2	Primary optical fiber coating composition containing non-radiation curable component	20140401
WO-2015128676-A1	N2-phenyl-pyrido[3,4-d]pyrimidine-2,8-diamine derivatives and their use as mps1 inhibitors	20140228
WO-2015116751-A1	Primary coating compositions with reinforcing polymer	20140203

PMID	Publication Date	Title	Journal
22561404	20120801	7 Methyl indole ethyl isothiocyanate causes ROS mediated apoptosis and cell cycle arrest in endometrial cancer cells	Gynecologic oncology
22590243	20120501	3-(Adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione	Acta crystallographica. Section E, Structure reports online
21956731	20111104	Versatile stereoselective cycloadditions between heterocumulenes and phosphagermaallene Tip(tBu)Ge=C=PMes*: experimental and theoretical investigations	Chemistry (Weinheim an der Bergstrasse, Germany)
21370393	20110701	In vitro and in vivo antifungal activity of synthetic pure isothiocyanates against Sclerotinia sclerotiorum	Pest management science
19920894	20090206	Induction of cytotoxicity, apoptosis and cell cycle arrest by 1-t-butyl carbamoyl, 7-methyl-indole-3-ethyl isothiocyanate (NB7M) in nervous system cancer cells	Drug design, development and therapy

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GHS Hazard Statement:	H226 (94.55%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P272, P273, P280, P284, P285, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P310, P311, P312, P320, P321, P322, P330, P333+P313, P342+P311, P361, P363, P370+P378, P391, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	53.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	87.01427034
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	87.01427034
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5