Propyl isothiocyanate - CAS 628-30-8

Catalog:	BB031830
Product Name:	Propyl isothiocyanate
CAS:	628-30-8
Synonyms:	1-isothiocyanatopropane

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Computed Properties

IUPAC Name:	1-isothiocyanatopropane
Description:	Propyl Isothiocyanate can be used as fungicides for water treatment.
Molecular Weight:	101.17
Molecular Formula:	C4H7NS
Canonical SMILES:	CCCN=C=S
InChI:	InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
InChI Key:	KKASGUHLXWAKEZ-UHFFFAOYSA-N
Boiling Point:	153 °C
Purity:	95 %
Density:	0.978 g/cm³
Appearance:	Clear light yellow liquid
Storage:	Flammables area
LogP:	1.49920

Publication Number	Title	Priority Date
CN-112385770-A	Egg noodles and preparation method thereof	20201114
CN-112155016-A	Isothiocyanate and fluopyram composition, preparation and application	20200907
CN-111849925-A	Vaccine against colon cancer and its preparation method	20200706
US-2021317255-A1	Polymerizable composition for optical materials and method for producing the same, method for producing transparent resin, and method for producing lens base material	20200413
US-2021317257-A1	Method for producing polymerizable composition for optical materials, method for producing transparent resin, and method for producing lens base material	20200413

PMID	Publication Date	Title	Journal
18949035	20081001	Genetic networks controlling structural outcome of glucosinolate activation across development	PLoS genetics
15712940	20040101	[Determination of isothiocyanates in human urine by high performance liquid chromatography]	Se pu = Chinese journal of chromatography

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GHS Hazard Statement:	H225 (86.96%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	63.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	101.02992040
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	101.02992040
Rotatable Bond Count:	2
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5