5,7-Di-tert-butyl-3-phenylbenzo[d]oxazol-3-ium tetrafluoroborate
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Product Code | F864990 |
---|---|
Product Name | 5,7-Di-tert-butyl-3-phenylbenzo[d]oxazol-3-ium tetrafluoroborate |
Other Names | 5,7-ditert-butyl-3-phenyl-1,3-benzoxazol-3-ium;tetrafluoroborate |
CAS | 1207294-92-5 |
Purity | 97% |
Molecular weight | 395.25 |
IUPAC Name | 5,7-di-tert-butyl-3-phenyl-1,3λ⁵-benzoxazol-3-ylium; tetrafluoroboranuide |
SMILES | F[B-](F)(F)F.CC(C)(C)C1=CC(=C2OC=[N+](C2=C1)C1=CC=CC=C1)C(C)(C)C |
INCHI Code | InChI=1S/C21H26NO.BF4/c1-20(2,3)15-12-17(21(4,5)6)19-18(13-15)22(14-23-19)16-10-8-7-9-11-16;2-1(3,4)5/h7-14H,1-6H3;/q+1;-1 AuxInfo=1/0/N:1,22,23,13,14,15,19,18,20,17,21,11,4,7,3,16,10,5,9,2,12,6,8;25,24,26,27,28/E:(1,2,3)(4,5,6)(8,9)(10,11);(2,3,4,5)/CRV:22+1;1-1/rA:28CCCCCN+COCCCCCCCCCCCCCCCFB-FFF/rB:s1;s2;s3;d4;s5;d6;s7;s5s8;d9;d3s10;s10;s12;s12;s12;s6;d16;s17;d18;s19;s16d20;s2;s2;;s24;s25;s25;s25;/rC:4.8618,-1.5221,0;3.5281,-.7521,0;2.1944,.0179,0;.8608,-.7521,0;-.4729,.0179,0;-1.9375,-.458,0;-2.8427,.7879,0;-1.9375,2.0337,0;-.4729,1.5579,0;.8608,2.3279,0;2.1944,1.5579,0;.8608,3.8679,0;.8608,5.4079,0;2.4008,3.8679,0;-.6792,3.8679,0;-2.4134,-1.9227,0;-1.383,-3.0671,0;-1.8589,-4.5317,0;-3.3652,-4.8519,0;-4.3957,-3.7075,0;-3.9198,-2.2428,0;4.2981,.5815,0;2.7581,-2.0858,0;9.7018,-1.54,0;9.7018,0,0;9.7018,1.54,0;11.2418,0,0;8.1618,0,0; |
Asymmetric atoms | 0 |
LogP | 3.544899 |
H bond acceptors | 0 |
H bond donors | 0 |
fsp3 | 0.3809524 |
Concept Codes | Phenyl, Heterocycle, Heteroaromatic, Fluoro, Halo, Tetrafluoroborate, 5-Membered heteroaromatic, 5-Membered heterocycle, Benzoxazole, Cyclic, Aromatic |