| CAS Number | 179248-78-3 |
| Catalog Number | AG00HZXP(AGN-PC-09XOD4) |
| Chemical Name | 4-(benzyloxy)-1-nitro-2-(trifluoromethyl)benzene |
| IUPAC Name | 1-nitro-4-phenylmethoxy-2-(trifluoromethyl)benzene |
| InChI | InChI=1S/C14H10F3NO3/c15-14(16,17)12-8-11(6-7-13(12)18(19)20)21-9-10-4-2-1-3-5-10/h1-8H,9H2 |
| InChI Key | BUTRFGVPQBOTEN-UHFFFAOYSA-N |
| MDL Number | MFCD29043724 |
| Molecular Formula | C14H10F3NO3 |
| Molecular Weight | 297.2293 |
| SMILES | [O-][N+](=O)c1ccc(cc1C(F)(F)F)OCc1ccccc1 |
| Synonyms | 4-(BENZYLOXY)-1-NITRO-2-(TRIFLUOROMETHYL)BENZENE,
179248-78-3,
SCHEMBL8808389,
ZINC199789196,
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| Complexity | 350 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 297.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 297.233g/mol |
| Monoisotopic Mass | 297.061g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
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Certificate of Analysis
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