Isopropyl isothiocyanate - CAS 2253-73-8

Catalog:	BB017661
Product Name:	Isopropyl isothiocyanate
CAS:	2253-73-8
Synonyms:	2-isothiocyanatopropane

Technical Data

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Computed Properties

IUPAC Name:	2-isothiocyanatopropane
Description:	Isopropyl isothiocyanate (CAS# 2253-73-8) is an antimicrobial agent.
Molecular Weight:	101.17
Molecular Formula:	C4H7NS
Canonical SMILES:	CC(C)N=C=S
InChI:	InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
InChI Key:	VHBFEIBMZHEWSX-UHFFFAOYSA-N
Boiling Point:	136-137 °C
Purity:	95 %
Density:	0.948 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00037830
LogP:	1.49760

Publication Number	Title	Priority Date
CN-111704613-A	Imidazole derivatives and their use as TRPV4 inhibitors	20200623
CN-111704613-B	Imidazole derivatives and their use as TRPV4 inhibitors	20200623
CN-111606865-A	Asymmetric substituted 1,3, 5-triazine compound and preparation method and application thereof	20200608
JP-2021155342-A	Tick repellent and mite repellent method using it	20200325
CN-113262218-A	Application of isothiocyanate compounds	20200214

PMID	Publication Date	Title	Journal
22335821	20120314	Biodegradation of buprofezin by Rhodococcus sp. strain YL-1 isolated from rice field soil	Journal of agricultural and food chemistry
21480582	20110520	Carbene-mediated transformations of 1-(benzylideneamino)benzimidazoles	The Journal of organic chemistry
20730965	20100801	Hedge mustard (Sisymbrium officinale): chemical diversity of volatiles and their antimicrobial activity	Chemistry & biodiversity
19305789	20080301	Herbal compounds and toxins modulating TRP channels	Current neuropharmacology

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GHS Hazard Statement:	H226 (95.65%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	71.6
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:	1
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4