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3-Cyanophenylboronic acid

CAT: 0931-TYD-00548-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0931-TYD-00548-01Size:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
150255-96-2
Bioactivity
3-Cyanophenylboronic acid is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
Smiles
N#CC1=CC(B(O)O)=CC=C1
Molecular Formula
C7H6BNO2
Molecular Weight
146.939
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Cyanophenylboronic acid
CAS Number150255-96-2
PubChem CID2734325
IUPAC Name(3-cyanophenyl)boronic acid
Molecular FormulaC7H6BNO2
Molecular Weight146.94
Topological Polar Surface Area64.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity175
SMILES
B(C1=CC(=CC=C1)C#N)(O)O
InChI
InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H
InChIKey
XDBHWPLGGBLUHH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Cyanophenylboronic acid
CAS: 150255-96-2
CID: 2734325
Formula: C7H6BNO2
MW: 146.94
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight146.94
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass147.0491586
Monoisotopic Mass147.0491586
Topological Polar Surface Area64.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity175
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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