| CAS Number | 934558-35-7 |
| Catalog Number | AG00IHMP(AGN-PC-0WAY4U) |
| Chemical Name | 3-(4,4,6-Trimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile |
| IUPAC Name | 3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile |
| InChI | InChI=1S/C13H16BNO2/c1-10-8-13(2,3)17-14(16-10)12-6-4-5-11(7-12)9-15/h4-7,10H,8H2,1-3H3 |
| InChI Key | HSTJHADZDZUIFL-UHFFFAOYSA-N |
| MDL Number | MFCD28101515 |
| Molecular Formula | C13H16BNO2 |
| Molecular Weight | 229.0826 |
| SMILES | O1(C(CC(C)OB1C2(=CC(C#N)=CC=C2))(C)C) |
| Synonyms | 3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile,
934558-35-7,
KS-000022MJ,
MFCD28101515,
AKOS027385049,
AS-3044,
OR310884,
3-(4,4,6-Trimethyl-1,3,2-dioxaborinane-2-yl)benzonitrile,
|
| Complexity | 323 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.086g/mol |
| Monoisotopic Mass | 229.127g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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