| CAS Number | 2096333-03-6 |
| Catalog Number | AG01EHMS |
| Chemical Name | [2-chloro-5-(pyridin-3-ylmethoxy)-4-(trifluoromethyl)phenyl]boronic acid |
| IUPAC Name | [2-chloro-5-(pyridin-3-ylmethoxy)-4-(trifluoromethyl)phenyl]boronic acid |
| InChI | InChI=1S/C13H10BClF3NO3/c15-11-4-9(13(16,17)18)12(5-10(11)14(20)21)22-7-8-2-1-3-19-6-8/h1-6,20-21H,7H2 |
| InChI Key | NOKWORLNLZLRHA-UHFFFAOYSA-N |
| MDL Number | MFCD20441809 |
| Molecular Formula | C13H10BClF3NO3 |
| Molecular Weight | 331.4826 |
| SMILES | OB(c1cc(OCc2cccnc2)c(cc1Cl)C(F)(F)F)O |
| Synonyms | [2-chloro-5-(pyridin-3-ylmethoxy)-4-(trifluoromethyl)phenyl]boronic acid,
2096333-03-6,
(2-Chloro-5-(pyridin-3-ylmethoxy)-4-(trifluoromethyl)phenyl)boronic acid,
MFCD20441809,
AKOS027369172,
ZINC169955348,
V9978,
B-9185,
C13H10BClF3NO3,
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| Complexity | 362 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 331.039g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 331.482g/mol |
| Monoisotopic Mass | 331.039g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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