Butyl isothiocyanate - CAS 592-82-5

Catalog:	BB030325
Product Name:	Butyl isothiocyanate
CAS:	592-82-5
Synonyms:	1-isothiocyanatobutane

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	1-isothiocyanatobutane
Description:	Butyl isothiocyanate (CAS# 592-82-5) is a useful research chemical.
Molecular Weight:	115.20
Molecular Formula:	C5H9NS
Canonical SMILES:	CCCCN=C=S
InChI:	InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
InChI Key:	LIMQQADUEULBSO-UHFFFAOYSA-N
Boiling Point:	168 ℃ at 760 mmHg
Purity:	95 %
Density:	0.955 g/cm³
Appearance:	Clear colorless to yellow liquid
MDL:	MFCD00004824
LogP:	1.88930

Publication Number	Title	Priority Date
CN-113480524-A	Alkaloid hamacanthins series derivatives, and preparation method and application thereof	20210810
CN-113367162-A	Plant pesticide, preparation and utilization method thereof in tobacco cultivation and preparation	20210524
CN-113208097-A	Fish skin gelatin emulsion stabilized by sodium alginate and corn starch and preparation method thereof	20210513
CN-112535259-A	Mustard-flavored liquid thick broad-bean sauce and preparation method thereof	20201211
CN-112155016-A	Isothiocyanate and fluopyram composition, preparation and application	20200907

PMID	Publication Date	Title	Journal
22131196	20120201	Allyl isothiocyanate as a potential inducer of paraoxonase-1--studies in cultured hepatocytes and in mice	IUBMB life
21704523	20110801	Synthesis and antiproliferative activity of novel α- and β-dialkoxyphosphoryl isothiocyanates	Bioorganic & medicinal chemistry letters
21370393	20110701	In vitro and in vivo antifungal activity of synthetic pure isothiocyanates against Sclerotinia sclerotiorum	Pest management science
21109004	20110301	Allyl-, butyl- and phenylethyl-isothiocyanate activate Nrf2 in cultured fibroblasts	Pharmacological research
21366048	20110101	Extraction and identification of isothiocyanates from broccolini seeds	Natural product communications

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GHS Hazard Statement:	H301 (72.78%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P272, P280, P284, P285, P301+P310, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P304+P341, P305+P351+P338, P310, P312, P320, P321, P322, P330, P333+P313, P342+P311, P361, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	74.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	115.04557046
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	115.04557046
Rotatable Bond Count:	3
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9