| CAS Number | 2096341-50-1 |
| Catalog Number | AG01EHH7 |
| Chemical Name | 3,3-Dimethyl-2,4-dihydro-1,5-benzodioxepine-6-boronic acid |
| IUPAC Name | (3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-6-yl)boronic acid |
| InChI | InChI=1S/C11H15BO4/c1-11(2)6-15-9-5-3-4-8(12(13)14)10(9)16-7-11/h3-5,13-14H,6-7H2,1-2H3 |
| InChI Key | KNSGTUKCVUWKKJ-UHFFFAOYSA-N |
| MDL Number | MFCD20441816 |
| Molecular Formula | C11H15BO4 |
| Molecular Weight | 222.0454 |
| SMILES | OB(c1cccc2c1OCC(CO2)(C)C)O |
| Synonyms | 3,3-Dimethyl-2,4-dihydro-1,5-benzodioxepine-6-boronic acid,
2096341-50-1,
(3,3-Dimethyl-3,4-dihydro-2H-benzo[b][1,4]dioxepin-6-yl)boronic acid,
MFCD20441816,
ZINC169955373,
Y2431,
B-9778,
C11H15BO4,
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| Complexity | 244 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.047g/mol |
| Monoisotopic Mass | 222.106g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 58.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number