(4-Nitrobenzyl)mercaptan - CAS 26798-33-4

Catalog:	BB019365
Product Name:	(4-Nitrobenzyl)mercaptan
CAS:	26798-33-4
Synonyms:	(4-nitrophenyl)methanethiol

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Computed Properties

IUPAC Name:	(4-nitrophenyl)methanethiol
Description:	(4-Nitrobenzyl)mercaptan (CAS# 26798-33-4 ) is a useful research chemical.
Molecular Weight:	169.20
Molecular Formula:	C7H7NO2S
Canonical SMILES:	C1=CC(=CC=C1CS)[N+](=O)[O-]
InChI:	InChI=1S/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2
InChI Key:	ACFHLWCEZHYYKX-UHFFFAOYSA-N
Purity:	95 %
Density:	1.285 g/cm³
LogP:	2.54780

Publication Number	Title	Priority Date
CN-108586310-A	The catalysis oxidation synthetic method of 3- sulfydryl indole class compounds	20180417
EP-3480198-A1	Novel compound or pharmaceutically acceptable salt thereof	20160630
US-2020172554-A1	Novel compound or pharmaceutically acceptable salt thereof	20160630
EP-3480198-B1	Novel compound or pharmaceutically acceptable salt thereof	20160630
CN-104804000-B	A kind of matrine compound and preparation method and application	20150427

PMID	Publication Date	Title	Journal
19014949	20090123	Crystallographic and functional characterization of the fluorodifen-inducible glutathione transferase from Glycine max reveals an active site topography suited for diphenylether herbicides and a novel L-site	Journal of molecular biology

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GHS Hazard Statement:	H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P272, P280, P302+P352, P321, P333+P313, P362+P364, and P501
Signal Word:	Warning

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.01974964
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	169.01974964
Rotatable Bond Count:	1
Topological Polar Surface Area:	46.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2