| CAS Number | 1810767-17-9 |
| Catalog Number | AG00I0AT |
| Chemical Name | 4-Nitro-2-(trifluoromethyl)phenylboronic acid, pinacol ester |
| IUPAC Name | 4,4,5,5-tetramethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane |
| InChI | InChI=1S/C13H15BF3NO4/c1-11(2)12(3,4)22-14(21-11)10-6-5-8(18(19)20)7-9(10)13(15,16)17/h5-7H,1-4H3 |
| InChI Key | DEDLDBFSBFSSPH-UHFFFAOYSA-N |
| MDL Number | MFCD16996358 |
| Molecular Formula | C13H15BF3NO4 |
| Molecular Weight | 317.0687 |
| SMILES | FC(C1=CC([N+]([O-])=O)=CC=C1B2OC(C)(C)C(C)(C)O2)(F)F |
| Synonyms | 1810767-17-9,
4,4,5,5-TETRAMETHYL-2-(4-NITRO-2-(TRIFLUOROMETHYL)PHENYL)-1,3,2-DIOXABOROLANE,
4-NITRO-2-(TRIFLUOROMETHYL)PHENYLBORONIC ACID, PINACOL ESTER,
KM4097,
MFCD16996358,
ZINC169978470,
MB20575,
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| Complexity | 434 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 317.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 317.071g/mol |
| Monoisotopic Mass | 317.105g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 64.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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