| CAS Number | 1116096-84-4 |
| Catalog Number | AG00PIPT(AGN-PC-3H458P) |
| Chemical Name | 3-METHOXY-2-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE |
| IUPAC Name | 3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile |
| InChI | InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)12-10(9-16)7-6-8-11(12)17-5/h6-8H,1-5H3 |
| InChI Key | RLKFZFTXEPPYIA-UHFFFAOYSA-N |
| MDL Number | MFCD22494884 |
| Molecular Formula | C14H18BNO3 |
| Molecular Weight | 259.1086 |
| SMILES | COC=1C(=C(C#N)C=CC1)B1OC(C(O1)(C)C)(C)C |
| Synonyms | 1116096-84-4,
3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile,
3-methoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile,
SCHEMBL12389605,
|
| Complexity | 371 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.138g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.112g/mol |
| Monoisotopic Mass | 259.138g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 51.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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