3-(4-Bromophenyl)-1,2,4-oxadiazol-5(4H)-one - CAS 16672-19-8

Name: 3-(4-Bromophenyl)-1,2,4-oxadiazol-5(4H)-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB012306
Product Name:	3-(4-Bromophenyl)-1,2,4-oxadiazol-5(4H)-one
CAS:	16672-19-8
Synonyms:	3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one; 3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one

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Computed Properties

IUPAC Name:	3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one
Description:	3-(4-Bromophenyl)-1,2,4-oxadiazol-5(4H)-one (CAS# 16672-19-8) is a useful research chemical.
Molecular Weight:	241.04
Molecular Formula:	C8H5BrN2O2
Canonical SMILES:	C1=CC(=CC=C1C2=NOC(=O)N2)Br
InChI:	InChI=1S/C8H5BrN2O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)
InChI Key:	INJVJPDDSBYUMW-UHFFFAOYSA-N
Boiling Point:	286.671 °C at 760 mmHg
Density:	1.853 g/cm³
LogP:	1.79240

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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

Publication Number	Title	Priority Date
AU-2018268311-A1	Pyrimidine derivatives as PGE2 receptor modulators	20170518
AU-2018269666-A1	Phenyl derivatives as PGE2 receptor modulators	20170518
BR-112019024109-A2	COMPOUND, PHARMACEUTICAL COMPOSITION, USE OF A PHARMACEUTICALLY ACCEPTABLE COMPOUND OR SALT, METHOD OF MODULATING AN IMMUNE RESPONSE IN AN INDIVIDUAL WITH A TUMOR, AND, PROPHYLAXY OR TREATMENT METHOD	20170518
EP-3625222-A1	Phenyl derivatives as pge2 receptor modulators	20170518
EP-3625227-A1	Benzofurane and benzothiophene derivatives as pge2 receptor modulators	20170518

Complexity:	247
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	239.95344
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	239.95344
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1