2,6-Dimethylphenyl isothiocyanate - CAS 19241-16-8

Catalog:	BB014886
Product Name:	2,6-Dimethylphenyl isothiocyanate
CAS:	19241-16-8
Synonyms:	2-isothiocyanato-1,3-dimethylbenzene

Technical Data

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Computed Properties

IUPAC Name:	2-isothiocyanato-1,3-dimethylbenzene
Description:	2,6-Dimethylphenyl isothiocyanate (CAS# 19241-16-8) is a useful research chemical.
Molecular Weight:	163.24
Molecular Formula:	C9H9NS
Canonical SMILES:	CC1=C(C(=CC=C1)C)N=C=S
InChI:	InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
InChI Key:	UULUECCNPPJFBU-UHFFFAOYSA-N
Boiling Point:	159 °C (35 torr)
Purity:	95 %
Density:	1.085 g/mL at 25 °C (lit.)
Appearance:	Light yellow to yellow liquid
MDL:	MFCD00038715
LogP:	3.03770

Publication Number	Title	Priority Date
WO-2020243241-A1	Monobindentate, bis-bidentate, and tetrabidentate guanidine group iv transition metal olefin copolymerization catalysts	20190531
WO-2020061412-A1	Compounds with copper- or zinc-activated toxicity against microbial infection	20180920
EP-3519463-A1	Thioguanidine group iv transition metal catalysts and polymerization systems	20160930
EP-3519467-A1	Bis-phosphaguanidine and poly-phosphaguanidine ligands with group iv metal catalysts produced therefrom	20160930
US-10647799-B2	Thioguanidine group IV transition metal catalysts and polymerization systems	20160930

PMID	Publication Date	Title	Journal
19405521	20090615	Imidazolin-2-iminato complexes of rare earth metals with very short metal-nitrogen bonds: experimental and theoretical studies	Inorganic chemistry
15841221	20030101	Inhibitors of calling behavior of Plodia interpunctella	Journal of insect science (Online)

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Related Functional Groups

Sulfur Compounds

[1866059-82-6]
1,1,2,2-Tetrafluoro-3-methylsulfonylpropane
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate
[156-57-0]
Cysteamine hydrochloride
[13206-50-3]
2-Isopropyl-5,5-dimethylthiazolidine-4-carbonitrile
[117717-02-9]
3-Chloro-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-amine hydrochloride
[64038-58-0]
1-Cyclohexyl-1,3-dihydro-2H-imidazole-2-thione

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	163.04557046
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	163.04557046
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1