5-Nitrobenzoxazole - CAS 70886-33-8

Catalog:	BB034261
Product Name:	5-Nitrobenzoxazole
CAS:	70886-33-8
Synonyms:	5-nitro-1,3-benzoxazole; 5-nitro-1,3-benzoxazole

Technical Data

Patents

Computed Properties

IUPAC Name:	5-nitro-1,3-benzoxazole
Description:	5-Nitrobenzoxazole (CAS# 70886-33-8) is a useful reactant for copper-catalyzed direct carboxylation of C-H bonds in benzoxazoles and related compounds with carbon dioxide.
Molecular Weight:	164.12
Molecular Formula:	C7H4N2O3
Canonical SMILES:	C1=CC2=C(C=C1[N+](=O)[O-])N=CO2
InChI:	InChI=1S/C7H4N2O3/c10-9(11)5-1-2-7-6(3-5)8-4-12-7/h1-4H
InChI Key:	MNEOLRFGVQZMLA-UHFFFAOYSA-N
Boiling Point:	294.2 °C at 760 mmHg
Density:	1.473 g/cm³
MDL:	MFCD01359855
LogP:	2.25920

Publication Number	Title	Priority Date
CN-112812781-A	Bipiperazine benzoxazole-based liquid crystal compound and preparation method thereof	20210121
CA-3051419-A1	Activators of the retinoic acid inducible gene "rig-i" pathway and methods of use thereof	20180817
US-2020055871-A1	Activators of the retinoic acid inducible gene "rig-i" pathway and methods of use thereof	20180817
WO-2020036574-A1	Activators of the retinoic acid inducible gene "rig-i' pathway and methods of use thereof	20180817
WO-2020036812-A1	Activators of the retinoic acid inducible gene "rig-i" pathway and methods of use thereof	20180817

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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:	164.02219199
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	164.02219199
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4