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6-Bromonicotinonitrile

CAT: 0127-OR5716-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR5716-01Size:5 g
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CAS Number
139585-70-9
Synonyms
2-Bromo-5-cyanopyridine, 6-Bromopyridine-3-carbonitrile
MDL Number
MFCD00234141
Purity
96%
Smiles
Brc1ccc(cn1)C#N

Chemical Information

6-Bromopyridine-3-carbonitrile
CAS Number139585-70-9
PubChem CID5005718
IUPAC Name6-bromopyridine-3-carbonitrile
Molecular FormulaC6H3BrN2
Molecular Weight183.01
XLogP1.6
Topological Polar Surface Area36.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity137
SMILES
C1=CC(=NC=C1C#N)Br
InChI
InChI=1S/C6H3BrN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
InChIKey
XHYGUDGTUJPSNX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Bromopyridine-3-carbonitrile
CAS: 139585-70-9
CID: 5005718
Formula: C6H3BrN2
MW: 183.01
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.01
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass181.94796
Monoisotopic Mass181.94796
Topological Polar Surface Area36.7 Ų
Heavy Atom Count9
Formal Charge0
Complexity137
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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