Chloromethyl thiocyanate - CAS 3268-79-9

Catalog:	BB021366
Product Name:	Chloromethyl thiocyanate
CAS:	3268-79-9
Synonyms:	chloromethyl thiocyanate

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Computed Properties

IUPAC Name:	chloromethyl thiocyanate
Description:	Chloromethyl thiocyanate (CAS# 3268-79-9 ) is a useful research chemical.
Molecular Weight:	107.56
Molecular Formula:	C2H2ClNS
Canonical SMILES:	C(SC#N)Cl
InChI:	InChI=1S/C2H2ClNS/c3-1-5-2-4/h1H2
InChI Key:	UXUCVNXUWOLPRU-UHFFFAOYSA-N
Boiling Point:	76-78 °C (15 torr)
Purity:	95 %
Density:	1.37 g/cm³
Appearance:	Clear colourless to light yellow liquid
LogP:	1.39698

Publication Number	Title	Priority Date
CN-112684070-A	Method for measuring semi-volatile organic compounds in solid waste	20201224
JP-2014233693-A	Deodorizing cake deodorizing method and apparatus	20130604
JP-6121247-B2	Deodorizing cake deodorizing method and apparatus	20130604
JP-2013116472-A	Odor generation prevention method for dehydrated cake	20130322
JP-5666644-B2	Odor generation prevention method for dehydrated cake	20130322

PMID	Publication Date	Title	Journal
22098365	20120112	Electronic properties and dissociative photoionization of thiocyanates. Part II. Valence and shallow-core (sulfur and chlorine 2p) regions of chloromethyl thiocyanate, CH2ClSCN	The journal of physical chemistry. A

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GHS Hazard Statement:	H301 (11.11%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, 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:	106.9596479
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	106.9596479
Rotatable Bond Count:	1
Topological Polar Surface Area:	49.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6