| CAS Number | 2096339-46-5 |
| Catalog Number | AG01EHNQ |
| Chemical Name | [2-Chloro-5-(pyridin-3-ylmethoxy)-4-(trifluoromethoxy)phenyl]boronic acid |
| IUPAC Name | [2-chloro-5-(pyridin-3-ylmethoxy)-4-(trifluoromethoxy)phenyl]boronic acid |
| InChI | InChI=1S/C13H10BClF3NO4/c15-10-5-12(23-13(16,17)18)11(4-9(10)14(20)21)22-7-8-2-1-3-19-6-8/h1-6,20-21H,7H2 |
| InChI Key | HILGEFZBTTXWBZ-UHFFFAOYSA-N |
| MDL Number | MFCD20441811 |
| Molecular Formula | C13H10BClF3NO4 |
| Molecular Weight | 347.4820 |
| SMILES | OB(c1cc(OCc2cccnc2)c(cc1Cl)OC(F)(F)F)O |
| Synonyms | [2-chloro-5-(pyridin-3-ylmethoxy)-4-(trifluoromethoxy)phenyl]boronic acid,
2096339-46-5,
(2-Chloro-5-(pyridin-3-ylmethoxy)-4-(trifluoromethoxy)phenyl)boronic acid,
C13H10BClF3NO4,
MFCD20441811,
ZINC169955355,
V9977,
B-9175,
|
| Complexity | 378 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 347.034g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 347.481g/mol |
| Monoisotopic Mass | 347.034g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 71.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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