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5-Bromoisoxazole

CAT: 0926-IVB93099Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-IVB93099Size:50 mg
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CAS Number
1133930-99-0
MDL Number
MFCD16251124
Smiles
C1=C (ON=C1) Br
Molecular Formula
C3H2BrNO
Molecular Weight
147.96 g/mol
Controlled
No

Chemical Information

5-Bromo-1,2-oxazole
CAS Number1133930-99-0
PubChem CID20131663
IUPAC Name5-bromo-1,2-oxazole
Molecular FormulaC3H2BrNO
Molecular Weight147.96
XLogP1.4
Topological Polar Surface Area26
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count6
Formal Charge0
Complexity50
SMILES
C1=C(ON=C1)Br
InChI
InChI=1S/C3H2BrNO/c4-3-1-2-5-6-3/h1-2H
InChIKey
JWNFJNDECYNGRC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Bromo-1,2-oxazole
CAS: 1133930-99-0
CID: 20131663
Formula: C3H2BrNO
MW: 147.96
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight147.96
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass146.93198
Monoisotopic Mass146.93198
Topological Polar Surface Area26 Ų
Heavy Atom Count6
Formal Charge0
Complexity50.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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