| CAS Number | 1356823-21-6 |
| Catalog Number | AG000OOO |
| Chemical Name | 2-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile |
| IUPAC Name | 2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile |
| InChI | InChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,7-8H2,1H3 |
| InChI Key | RBAKTQMELMUSRQ-UHFFFAOYSA-N |
| MDL Number | MFCD12546009 |
| Molecular Formula | C12H11BN2O4 |
| Molecular Weight | 258.0377 |
| SMILES | O=C1(OB(OC(=O)CN(C1)C)C2(=C(C#N)C=CC=C2)) |
| Synonyms | 2-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile,
1257739-16-4,
2-Cyanophenylboronic acid MIDA ester,
AMTB825,
DTXSID90746243,
KS-000022IL,
MFCD12546009,
AKOS022168250,
ZINC169810137,
AS-2863,
OR310491,
2-Cyanophenylboronic acid MIDA ester, 97%,
1356823-21-6,
C12H11BN2O4,
RBAKTQMELMUSRQ-UHFFFAOYSA-N,
|
| Complexity | 399 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.081g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.04g/mol |
| Monoisotopic Mass | 258.081g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 79.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number