2-Isopropylphenyl Isothiocyanate - CAS 36176-31-5

Catalog:	BB022892
Product Name:	2-Isopropylphenyl Isothiocyanate
CAS:	36176-31-5
Synonyms:	1-isothiocyanato-2-propan-2-ylbenzene; 1-isothiocyanato-2-propan-2-ylbenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-isothiocyanato-2-propan-2-ylbenzene
Description:	2-Isopropylphenyl Isothiocyanate (CAS# 36176-31-5) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	177.27
Molecular Formula:	C10H11NS
Canonical SMILES:	CC(C)C1=CC=CC=C1N=C=S
InChI:	InChI=1S/C10H11NS/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6,8H,1-2H3
InChI Key:	QQOOMDSEMQHMIR-UHFFFAOYSA-N
Boiling Point:	131-132 °C (10 torr)
Density:	1.05 g/cm³
MDL:	MFCD00022053
LogP:	3.54430

Publication Number	Title	Priority Date
WO-2021000885-A1	Quinazoline derivatives, preparation process and medical use thereof	20190701
EP-3487850-A1	Urea and thiourea substituted bicycles derivatives as pesticides	20160722
JP-2019523252-A	Urea and thiourea substituted bicyclic derivatives as pest control agents	20160722
US-10687531-B2	Urea and thiourea substituted bicycles derivatives as pesticides	20160722
US-2019223438-A1	Urea and thiourea substituted bicycles derivatives as pesticides	20160722

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GHS Hazard Statement:	H301 (42.86%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P284, P301+P310, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P311, P312, P320, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	182
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.06122053
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	177.06122053
Rotatable Bond Count:	2
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.4