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3-Bromopyridine N-Oxide

CAT: 0572-TRC-B686775-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B686775-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2402-97-3
Hazard Statement
Harmful if swallowed.
Smiles
[O-][n+]1cccc(Br)c1
Molecular Formula
C5 H4 Br N O
Molecular Weight
174
InChI
InChI=1S/C5H4BrNO/c6-5-2-1-3-7(8)4-5/h1-4H
Additionnal Information
IUPAC name: 3-bromo-1-oxidopyridin-1-ium
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Pyridine, 3-bromo-, 1-oxide
CAS Number2402-97-3
PubChem CID142763
IUPAC Name3-bromo-1-oxidopyridin-1-ium
Molecular FormulaC5H4BrNO
Molecular Weight174.00
XLogP0.4
Topological Polar Surface Area25.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity78
SMILES
C1=CC(=C[N+](=C1)[O-])Br
InChI
InChI=1S/C5H4BrNO/c6-5-2-1-3-7(8)4-5/h1-4H
InChIKey
YUIBFWHMRBJHNV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyridine, 3-bromo-, 1-oxide
CAS: 2402-97-3
CID: 142763
Formula: C5H4BrNO
MW: 174.00
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.00
XLogP30.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass172.94763
Monoisotopic Mass172.94763
Topological Polar Surface Area25.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity78.8
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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