2,4,5-Trichlorophenyl isothiocyanate - CAS 23165-46-0

Catalog:	BB017965
Product Name:	2,4,5-Trichlorophenyl isothiocyanate
CAS:	23165-46-0
Synonyms:	1,2,4-trichloro-5-isothiocyanatobenzene

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Computed Properties

IUPAC Name:	1,2,4-trichloro-5-isothiocyanatobenzene
Description:	2,4,5-Trichlorophenyl isothiocyanate (CAS# 23165-46-0) is a useful research chemical.
Molecular Weight:	238.52
Molecular Formula:	C7H2Cl3NS
Canonical SMILES:	C1=C(C(=CC(=C1Cl)Cl)Cl)N=C=S
InChI:	InChI=1S/C7H2Cl3NS/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2H
InChI Key:	PJLRSYLEFZNICX-UHFFFAOYSA-N
Boiling Point:	142 °C
Melting Point:	44-48 °C (lit.)
Purity:	95 %
Density:	1.5 g/cm³
MDL:	MFCD00041052
LogP:	4.38110

Publication Number	Title	Priority Date
CN-113262218-A	Application of isothiocyanate compounds	20200214
CN-113181160-A	Application of isothiocyanate compounds	20200114
EP-3446689-A1	Use of isothiocyanate compounds	20160422
US-2019142780-A1	Use of isothiocyanate compounds	20160422
CN-105267967-B	Combined application of isothiocyanate compounds and anti-cancer drugs acting on or influencing DNA (deoxyribonucleic acid)	20140718

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Related Functional Groups

Sulfur Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[6633-90-5]
1,4-Butanedithiol diacetate
[104496-91-5]
2-(Pyridin-2-ylthio)acetohydrazide
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate
[2039-96-5]
3-(Trimethylsilyl)-1-propanesulfonic acid sodium salt
[1879-16-9]
4-Methoxythioanisole

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GHS Hazard Statement:	H312 (97.67%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement:	P261, P264, P271, P272, P273, P280, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P332+P313, P333+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	236.897353
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	236.897353
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.2