N-(2,4,6-Trichlorophenyl)thiourea - CAS 31118-87-3

Catalog:	BB020803
Product Name:	N-(2,4,6-Trichlorophenyl)thiourea
CAS:	31118-87-3
Synonyms:	(2,4,6-trichlorophenyl)thiourea

Technical Data

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Computed Properties

IUPAC Name:	(2,4,6-trichlorophenyl)thiourea
Description:	N-(2,4,6-Trichlorophenyl)thiourea (CAS# 31118-87-3) is a useful research chemical.
Molecular Weight:	255.55
Molecular Formula:	C7H5Cl3N2S
Canonical SMILES:	C1=C(C=C(C(=C1Cl)NC(=S)N)Cl)Cl
InChI:	InChI=1S/C7H5Cl3N2S/c8-3-1-4(9)6(5(10)2-3)12-7(11)13/h1-2H,(H3,11,12,13)
InChI Key:	ZUSZPZPGZMEXLA-UHFFFAOYSA-N
Boiling Point:	342.7 °C at 760 mmHg
Melting Point:	206-211 °C (lit.)
Purity:	95 %
Density:	1.665 g/cm³
MDL:	MFCD00041153
LogP:	4.07560

Publication Number	Title	Priority Date
WO-2021166952-A1	Method for producing polythioether compound	20200219
CN-110590785-A	Aminothiazole compound, preparation method thereof and application of aminothiazole compound in resisting enterovirus 71	20190923
CN-110590785-B	Aminothiazole compound, preparation method thereof and application of aminothiazole compound in resisting enterovirus 71	20190923
US-2020102228-A1	METHODS OF DEGRADING ORGANIC POLLUTANTS AND PREVENTING OR TREATING MICROBE USING Bi2S3-CdS PARTICLES	20180927
US-10934176-B2	Methods of degrading organic pollutants and preventing or treating microbe using Bi2S3-CdS particles	20180927

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GHS Hazard Statement:	H317 (88.37%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501
Signal Word:	Warning

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	253.923902
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	253.923902
Rotatable Bond Count:	1
Topological Polar Surface Area:	70.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3