6-Nitrobenzoxazole-2(3H)-one - CAS 4694-91-1

Catalog:	BB026196
Product Name:	6-Nitrobenzoxazole-2(3H)-one
CAS:	4694-91-1
Synonyms:	6-nitro-3H-1,3-benzoxazol-2-one

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Computed Properties

IUPAC Name:	6-nitro-3H-1,3-benzoxazol-2-one
Description:	6-Nitrobenzoxazole-2(3H)-one (CAS# 4694-91-1) is a useful research chemical.
Molecular Weight:	180.12
Molecular Formula:	C7H4N2O4
Canonical SMILES:	C1=CC2=C(C=C1[N+](=O)[O-])OC(=O)N2
InChI:	InChI=1S/C7H4N2O4/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
InChI Key:	JGYJZHYTADCWIK-UHFFFAOYSA-N
Melting Point:	248-252 °C (lit.)
Purity:	95 %
Density:	1.58 g/cm³
Appearance:	White to tan powder or crystals
MDL:	MFCD00092622
LogP:	1.96480

Publication Number	Title	Priority Date
KR-102178181-B1	Novel hydrazone derivatives comprising aryl or heteroaryl group substituted at terminal amine and use thereof	20200331
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
US-2021230131-A1	Polyamino biaryl compounds and their use	20180711
DE-102017222001-A1	Agent for the oxidative dyeing of hair containing anisole derivatives	20171206

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	249
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.01710661
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.01710661
Rotatable Bond Count:	0
Topological Polar Surface Area:	84.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1