| CAS Number | 1221272-94-1 |
| Catalog Number | AG01FOFZ(AGN-PC-0WC5I2) |
| Chemical Name | 1-Nitro-4-(1,1,1-trifluoropropan-2-yl)benzene |
| IUPAC Name | 1-nitro-4-(1,1,1-trifluoropropan-2-yl)benzene |
| InChI | InChI=1S/C9H8F3NO2/c1-6(9(10,11)12)7-2-4-8(5-3-7)13(14)15/h2-6H,1H3 |
| InChI Key | NEEBNUPDRJLNCP-UHFFFAOYSA-N |
| MDL Number | MFCD14525520 |
| Molecular Formula | C9H8F3NO2 |
| Molecular Weight | 219.1605 |
| SMILES | CC(C(F)(F)F)c1ccc(cc1)[N+](=O)[O-] |
| Synonyms | 1-NITRO-4-(2,2,2-TRIFLUORO-1-METHYL-ETHYL)BENZENE,
1-nitro-4-(1,1,1-trifluoropropan-2-yl)benzene,
1221272-94-1,
CTK6A4084,
BBL103976,
STL557786,
AKOS005257921,
TR-071154,
Y-9596,
|
| Complexity | 229 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.163g/mol |
| Monoisotopic Mass | 219.051g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 45.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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Certificate of Analysis
Lot Number