| CAS Number | 2096334-68-6 |
| Catalog Number | AG01EHOH |
| Chemical Name | 5-Bromo-4-cyano-2-fluorophenylboronic acid, pinacol ester |
| IUPAC Name | 2-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile |
| InChI | InChI=1S/C13H14BBrFNO2/c1-12(2)13(3,4)19-14(18-12)9-6-10(15)8(7-17)5-11(9)16/h5-6H,1-4H3 |
| InChI Key | WVXNCZKNBKPFGO-UHFFFAOYSA-N |
| MDL Number | MFCD18837630 |
| Molecular Formula | C13H14BBrFNO2 |
| Molecular Weight | 325.9692 |
| SMILES | N#Cc1cc(F)c(cc1Br)B1OC(C(O1)(C)C)(C)C |
| Synonyms | 5-Bromo-4-cyano-2-fluorophenylboronic acid, pinacol ester,
2096334-68-6,
2-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile,
MFCD18837630,
AKOS027340536,
ZINC169951911,
A-3099,
N/A,
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| Complexity | 393 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 325.028g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 325.972g/mol |
| Monoisotopic Mass | 325.028g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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