4-Chlorothiobenzamide - CAS 2521-24-6

Catalog:	BB018801
Product Name:	4-Chlorothiobenzamide
CAS:	2521-24-6
Synonyms:	4-chlorobenzenecarbothioamide

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Computed Properties

IUPAC Name:	4-chlorobenzenecarbothioamide
Description:	4-Chlorothiobenzamide (CAS# 2521-24-6) is a useful research chemical.
Molecular Weight:	171.65
Molecular Formula:	C7H6ClNS
Canonical SMILES:	C1=CC(=CC=C1C(=S)N)Cl
InChI:	InChI=1S/C7H6ClNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
InChI Key:	OKPUICCJRDBRJT-UHFFFAOYSA-N
Boiling Point:	275.6 °C at 760 mmHg
Melting Point:	127-130 °C
Purity:	98+ %
Density:	1.341 g/cm³
Appearance:	White to tan solid, powder, crystals, crystalline powder and/or chunks
Storage:	Refrigerator (+4 °C)
MDL:	MFCD00040956
LogP:	2.67450

Publication Number	Title	Priority Date
CN-113189842-A	Preparation method of color filter	20201220
CN-111909110-A	Preparation method of 2, 4-disubstituted thiazole compound	20200831
CN-110964366-A	Carbon-series conductive filler in water-based conductive electrostatic coating and preparation method thereof	20191226
US-2020347043-A1	Modulators of the integrated stress pathway	20190430
WO-2020223538-A1	Substituted cycloalkyls as modulators of the integrated stress pathway	20190430

PMID	Publication Date	Title	Journal
21583284	20090529	3-Methyl-thio-benzamide	Acta crystallographica. Section E, Structure reports online
21583938	20090425	4-Chloro-benzothio-amide	Acta crystallographica. Section E, Structure reports online
4234663	19661101	[Chemical studies the mechanism of action of isoniazid]	Arzneimittel-Forschung

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GHS Hazard Statement:	H302 (95.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501
Signal Word:	Warning

Complexity:	130
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.9909481
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	170.9909481
Rotatable Bond Count:	1
Topological Polar Surface Area:	58.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4