| CAS Number | 2096996-81-3 |
| Catalog Number | AG01EHNZ |
| Chemical Name | 4-(1-Carboxycyclopropyl)-3-fluorophenylboronic acid pinacol ester |
| IUPAC Name | 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid |
| InChI | InChI=1S/C16H20BFO4/c1-14(2)15(3,4)22-17(21-14)10-5-6-11(12(18)9-10)16(7-8-16)13(19)20/h5-6,9H,7-8H2,1-4H3,(H,19,20) |
| InChI Key | WCLUOZCSETWVDM-UHFFFAOYSA-N |
| MDL Number | MFCD21609690 |
| Molecular Formula | C16H20BFO4 |
| Molecular Weight | 306.1370 |
| SMILES | OC(=O)C1(CC1)c1ccc(cc1F)B1OC(C(O1)(C)C)(C)C |
| Synonyms | 2096996-81-3,
4-(1-Carboxycyclopropyl)-3-fluorophenylboronic acid pinacol ester,
1-[2-Fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid,
1-(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropanecarboxylic acid,
MFCD21609690,
ZINC169965083,
W2862,
B-9160,
C16H20BFO4,
N/A,
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| Complexity | 459 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 306.144g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 306.14g/mol |
| Monoisotopic Mass | 306.144g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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