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2-Bromo-6-methoxybenzonitrile

CAT: 0127-OR50983-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR50983-01Size:1 g
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CAS Number
1245647-50-0
MDL Number
MFCD09834771
Purity
98%
Smiles
COc1cccc(Br)c1C#N

Chemical Information

2-Bromo-6-methoxybenzonitrile
CAS Number1245647-50-0
PubChem CID46941314
IUPAC Name2-bromo-6-methoxybenzonitrile
Molecular FormulaC8H6BrNO
Molecular Weight212.04
XLogP2.3
Topological Polar Surface Area33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity174
SMILES
COC1=C(C(=CC=C1)Br)C#N
InChI
InChI=1S/C8H6BrNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
InChIKey
BRGJGSKDCPXSHB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Bromo-6-methoxybenzonitrile
CAS: 1245647-50-0
CID: 46941314
Formula: C8H6BrNO
MW: 212.04
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.04
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass210.96328
Monoisotopic Mass210.96328
Topological Polar Surface Area33 Ų
Heavy Atom Count11
Formal Charge0
Complexity174
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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