| CAS Number | 2096337-98-1 |
| Catalog Number | AG01EHA9(AGN-PC-3H45FG) |
| Chemical Name | 3-Nitro-5-(trifluoromethyl)phenylboronic acid pinacol ester |
| IUPAC Name | 4,4,5,5-tetramethyl-2-[3-nitro-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane |
| InChI | InChI=1S/C13H15BF3NO4/c1-11(2)12(3,4)22-14(21-11)9-5-8(13(15,16)17)6-10(7-9)18(19)20/h5-7H,1-4H3 |
| InChI Key | RITSVJLBVKIVBN-UHFFFAOYSA-N |
| MDL Number | MFCD16996359 |
| Molecular Formula | C13H15BF3NO4 |
| Molecular Weight | 317.0687 |
| SMILES | CC1(C(C)(C)OB(C2=CC(C(F)(F)F)=CC([N+]([O-])=O)=C2)O1)C |
| Synonyms | 2096337-98-1,
3-NITRO-5-(TRIFLUOROMETHYL)PHENYLBORONIC ACID PINACOL ESTER,
4,4,5,5-Tetramethyl-2-(3-nitro-5-(trifluoromethyl)phenyl)-1,3,2-dioxaborolane,
KM4099,
MFCD16996359,
ZINC169965025,
MB20578,
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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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