3,5-Dicyanophenylboronic Acid - CAS 1212021-54-9
Catalog: |
BB067966 |
Product Name: |
3,5-Dicyanophenylboronic Acid |
CAS: |
1212021-54-9 |
Synonyms: |
3,5-dicyanophenylboronic acid; (3,5-DICYANOPHENYL)BORONIC ACID; (3,5-DICYANOPHENYL)BORONICACID |
IUPAC Name: | (3,5-dicyanophenyl)boronic acid |
Description: | 3,5-Dicyanophenylboronic Acid was used in the preparation of spiro azole compounds as inhibitors of beta-secretase. |
Molecular Weight: | 171.95 |
Molecular Formula: | C8H5BN2O2 |
Canonical 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 |
InChI Key: | XNHAOCLTPNZEFX-UHFFFAOYSA-N |
Complexity: | 250 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.0444076 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.0444076 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 88Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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