| CAS Number | 2096333-99-0 |
| Catalog Number | AG01EHE3 |
| Chemical Name | 3-Nitro-4-(trifluoromethoxy)phenylboronic acid |
| IUPAC Name | [3-nitro-4-(trifluoromethoxy)phenyl]boronic acid |
| InChI | InChI=1S/C7H5BF3NO5/c9-7(10,11)17-6-2-1-4(8(13)14)3-5(6)12(15)16/h1-3,13-14H |
| InChI Key | HEYISZILWXZDPS-UHFFFAOYSA-N |
| MDL Number | MFCD21332921 |
| Molecular Formula | C7H5BF3NO5 |
| Molecular Weight | 250.9245 |
| SMILES | OB(C1=CC=C(OC(F)(F)F)C([N+]([O-])=O)=C1)O |
| Synonyms | 3-Nitro-4-(trifluoromethoxy)phenylboronic acid,
2096333-99-0,
(3-Nitro-4-(trifluoromethoxy)phenyl)boronic acid,
C7H5BF3NO5,
MFCD21332921,
AKOS027344314,
ZINC169964621,
Y2601,
B-8974,
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| Complexity | 282 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.021g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.924g/mol |
| Monoisotopic Mass | 251.021g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 95.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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