| CAS Number | 2096331-46-1 |
| Catalog Number | AG01EHMF |
| Chemical Name | 5-Bromo-2-fluoro-4-(methoxycarbonyl)phenylboronic acid, pinacol ester |
| IUPAC Name | methyl 2-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate |
| InChI | InChI=1S/C14H17BBrFO4/c1-13(2)14(3,4)21-15(20-13)9-7-10(16)8(6-11(9)17)12(18)19-5/h6-7H,1-5H3 |
| InChI Key | TWWOHUUTBVPQQO-UHFFFAOYSA-N |
| MDL Number | MFCD18837629 |
| Molecular Formula | C14H17BBrFO4 |
| Molecular Weight | 358.9958 |
| SMILES | COC(=O)c1cc(F)c(cc1Br)B1OC(C(O1)(C)C)(C)C |
| Synonyms | 5-Bromo-2-fluoro-4-(methoxycarbonyl)phenylboronic acid, pinacol ester,
2096331-46-1,
methyl 2-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate,
MFCD18837629,
ZINC169951904,
A-3100,
N/A,
|
| Complexity | 402 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 358.039g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 358.998g/mol |
| Monoisotopic Mass | 358.039g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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