5-Nitrobenzothiophene - CAS 4965-26-8

Catalog:	BB026767
Product Name:	5-Nitrobenzothiophene
CAS:	4965-26-8
Synonyms:	5-nitro-1-benzothiophene; 5-nitro-1-benzothiophene

Technical Data

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Computed Properties

IUPAC Name:	5-nitro-1-benzothiophene
Description:	5-Nitrobenzothiophene (CAS# 4965-26-8) is a useful research chemical.
Molecular Weight:	179.20
Molecular Formula:	C8H5NO2S
Canonical SMILES:	C1=CC2=C(C=CS2)C=C1[N+](=O)[O-]
InChI:	InChI=1S/C8H5NO2S/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H
InChI Key:	NOVKHIQVXQKSRL-UHFFFAOYSA-N
Boiling Point:	324.558 °C at 760 mmHg
Density:	1.435 g/cm³
LogP:	3.33270

Publication Number	Title	Priority Date
WO-2021138694-A1	Heteroaryl compounds as inhibitors of programmed necrosis pathway, composition and method using the same	20200102
US-2017335191-A1	Liquid crystal composition	20160523
US-2017306234-A1	Liquid crystal composition, method of producing the same, and retardation film constituted from the same	20160425
US-2017283700-A1	Liquid crystal composition	20160329
US-2017145312-A1	Liquid crystal composition	20151125

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Complexity:	192
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.00409958
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	179.00409958
Rotatable Bond Count:	0
Topological Polar Surface Area:	74.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9