6-Nitro-2-benzothiazolinone - CAS 28620-12-4

Catalog:	BB019894
Product Name:	6-Nitro-2-benzothiazolinone
CAS:	28620-12-4
Synonyms:	6-nitro-3H-1,3-benzothiazol-2-one

Technical Data

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Patents

Computed Properties

IUPAC Name:	6-nitro-3H-1,3-benzothiazol-2-one
Description:	6-Nitro-2-benzothiazolinone (CAS# 28620-12-4) is a useful research chemical.
Molecular Weight:	196.18
Molecular Formula:	C7H4N2O3S
Canonical SMILES:	C1=CC2=C(C=C1[N+](=O)[O-])SC(=O)N2
InChI:	InChI=1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
InChI Key:	QITPMSSAFSZYOP-UHFFFAOYSA-N
Boiling Point:	468.1 °C at 760 mmHg
Melting Point:	246 °C (dec.)
Purity:	95 %
Density:	1.603 g/cm³
Appearance:	White to tan powder
MDL:	MFCD00239350
LogP:	2.02100

Publication Number	Title	Priority Date
WO-2020130214-A1	Novel hydrazone derivative with aryl or heteroaryl group substituted at terminal amine group thereof and use thereof	20181219
EP-3901139-A1	Novel hydrazone derivative with aryl or heteroaryl group substituted at terminal amine group thereof and use thereof	20181219
AU-2016255434-B2	Azabenzimidazoles and their use as AMPA receptor modulators	20150429
CA-2983826-A1	Azabenzimidazoles and their use as ampa receptor modulators	20150429
EP-3288940-A1	Azabenzimidazoles and their use as ampa receptor modulators	20150429

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	253
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.99426317
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.99426317
Rotatable Bond Count:	0
Topological Polar Surface Area:	100
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6