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3,5-Dicyanophenylboronic Acid

CAT: 0572-TRC-D437760-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D437760-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1212021-54-9
Synonyms
3,5-Dicyanophenylboronic Acid
Hazard Statement
No Data Available
Smiles
OB(O)c1cc(cc(c1)C#N)C#N
Molecular Formula
C8 H5 B N2 O2
Molecular Weight
171.948
InChI
InChI=1S/C8H5BN2O2/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,12-13H
Additionnal Information
IUPAC name: (3,5-dicyanophenyl)boronic acid
Shipping Conditions
Room Temperature

Chemical Information

(3,5-Dicyanophenyl)boronic acid
CAS Number1212021-54-9
PubChem CID66584448
IUPAC Name(3,5-dicyanophenyl)boronic acid
Molecular FormulaC8H5BN2O2
Molecular Weight171.95
Topological Polar Surface Area88
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity250
SMILES
B(C1=CC(=CC(=C1)C#N)C#N)(O)O
InChI
InChI=1S/C8H5BN2O2/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,12-13H
InChIKey
XNHAOCLTPNZEFX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (3,5-Dicyanophenyl)boronic acid
CAS: 1212021-54-9
CID: 66584448
Formula: C8H5BN2O2
MW: 171.95
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.95
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass172.0444076
Monoisotopic Mass172.0444076
Topological Polar Surface Area88 Ų
Heavy Atom Count13
Formal Charge0
Complexity250
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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