| CAS Number | 1214387-66-2 |
| Catalog Number | AG00HG8D(AGN-PC-0WG3UX) |
| Chemical Name | Ethyl 3-methyl-4-(trifluoromethyl)benzoate |
| IUPAC Name | ethyl 3-methyl-4-(trifluoromethyl)benzoate |
| InChI | InChI=1S/C11H11F3O2/c1-3-16-10(15)8-4-5-9(7(2)6-8)11(12,13)14/h4-6H,3H2,1-2H3 |
| InChI Key | XDHKNDZPUUZQDT-UHFFFAOYSA-N |
| MDL Number | MFCD14698275 |
| Molecular Formula | C11H11F3O2 |
| Molecular Weight | 232.1990 |
| SMILES | O=C(OCC)C1=CC=C(C(F)(F)F)C(C)=C1 |
| Synonyms | 1214387-66-2,
ethyl 3-methyl-4-(trifluoromethyl)benzoate,
3-METHYL-4-(TRIFLUOROMETHYL)BENZOIC ACID ETHYL ESTER,
MFCD14698275,
ZINC47202935,
AS-54815,
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| Complexity | 250 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.202g/mol |
| Monoisotopic Mass | 232.071g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
Lot Number