| CAS Number | 380152-00-1 |
| Catalog Number | AG01FPGY(AGN-PC-0RF6DE) |
| Chemical Name | N-(4-nitrobenzyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline |
| IUPAC Name | N-[(4-nitrophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline |
| InChI | InChI=1S/C19H23BN2O4/c1-18(2)19(3,4)26-20(25-18)15-6-5-7-16(12-15)21-13-14-8-10-17(11-9-14)22(23)24/h5-12,21H,13H2,1-4H3 |
| InChI Key | VSVDLNFFBOLXEN-UHFFFAOYSA-N |
| MDL Number | MFCD22571997 |
| Molecular Formula | C19H23BN2O4 |
| Molecular Weight | 354.2079 |
| SMILES | CC1(C)C(C)(C)OB(C2=CC(NCC3=CC=C([N+]([O-])=O)C=C3)=CC=C2)O1 |
| Synonyms | N-[(4-nitrophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline,
AS-72896,
2-[3-[(4-Nitrobenzyl)amino]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane,
380152-00-1,
CID11727937,
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| Complexity | 484 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 354.175087g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 354.2g/mol |
| Monoisotopic Mass | 354.175087g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 76.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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