| CAS Number | 196934-20-0 |
| Catalog Number | AG0073LZ(AGN-PC-0N95V9) |
| Chemical Name | Tert-butyl 4-(trifluoromethyl)benzoate |
| IUPAC Name | tert-butyl 4-(trifluoromethyl)benzoate |
| InChI | InChI=1S/C12H13F3O2/c1-11(2,3)17-10(16)8-4-6-9(7-5-8)12(13,14)15/h4-7H,1-3H3 |
| InChI Key | PIEAJQRJRYBARO-UHFFFAOYSA-N |
| MDL Number | MFCD19543439 |
| Molecular Formula | C12H13F3O2 |
| Molecular Weight | 246.2256 |
| SMILES | CC(OC(C1=CC=C(C(F)(F)F)C=C1)=O)(C)C |
| Synonyms | Tert-butyl 4-(trifluoromethyl)benzoate,
196934-20-0,
Benzoic acid, 4-(trifluoromethyl)-, 1,1-dimethylethyl ester,
4-(trifluoromethyl)benzoic acid t-butyl ester,
CHEMBL4092244,
SCHEMBL11887279,
CTK0E0838,
DTXSID00443796,
ZINC68812853,
AKOS013211623,
NE45888,
4-(Trifluoromethyl)benzoic acid tert-butyl ester,
CID10705564,
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| Complexity | 271 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246.087g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.229g/mol |
| Monoisotopic Mass | 246.087g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number