3-Bromoisoxazole - CAS 111454-71-8

Catalog:	BB002763
Product Name:	3-Bromoisoxazole
CAS:	111454-71-8
Synonyms:	3-bromoisoxazole; 3-bromo-1,2-oxazole

Technical Data

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Computed Properties

IUPAC Name:	3-bromo-1,2-oxazole
Description:	3-Bromoisoxazole (CAS# 111454-71-8) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	147.96
Molecular Formula:	C3H2BrNO
Canonical SMILES:	C1=CON=C1Br
InChI:	InChI=1S/C3H2BrNO/c4-3-1-2-6-5-3/h1-2H
InChI Key:	GQMPHUXGZCDVGQ-UHFFFAOYSA-N
Boiling Point:	182.673 °C at 760 mmHg
Density:	1.812 g/cm³
Appearance:	Liquid
MDL:	MFCD07778379
LogP:	1.43710

Publication Number	Title	Priority Date
WO-2021176456-A1	Process and intermediates for the preparation of pyroxasulfone	20200305
WO-2021097116-A1	Novel functionalized lactams as modulators of the 5-hydroxytryptamine receptor 7 and their method of use	20191113
WO-2021097117-A2	Novel functionalized lactones as modulators of the 5-hydroxytryptamine receptor 7 and their method of use	20191113
WO-2021058754-A1	Pharmaceutical compounds	20190926
CN-112409331-A	Heterocyclic derivative inhibitor, preparation method and application thereof	20190821

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	50.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	146.93198
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	146.93198
Rotatable Bond Count:	0
Topological Polar Surface Area:	26 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4