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Methyl 2-Bromoisonicotinate

CAT: 0926-BBA15648Size: 100 gDry Ice: NoHazardous: No
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CAT#:0926-BBA15648Size:100 g
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CAS Number
26156-48-9
MDL Number
MFCD03791265
Smiles
COC (=O) C1=CC (=NC=C1) Br
Molecular Formula
C7H6BrNO2
Molecular Weight
216.03 g/mol
Controlled
No

Chemical Information

2-Bromo-isonicotinic acid methyl ester
CAS Number26156-48-9
PubChem CID3847768
IUPAC Namemethyl 2-bromopyridine-4-carboxylate
Molecular FormulaC7H6BrNO2
Molecular Weight216.03
XLogP1.6
Topological Polar Surface Area39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity151
SMILES
COC(=O)C1=CC(=NC=C1)Br
InChI
InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3
InChIKey
MULLTHQTADMZDM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Bromo-isonicotinic acid methyl ester
CAS: 26156-48-9
CID: 3847768
Formula: C7H6BrNO2
MW: 216.03
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight216.03
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass214.95819
Monoisotopic Mass214.95819
Topological Polar Surface Area39.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity151
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