| CAS Number | 35453-46-4 |
| Catalog Number | AG01AHI7(AGN-PC-09LHVB) |
| Chemical Name | Methyl 3-(2,2,2-trifluoroethoxy)benzoate |
| IUPAC Name | methyl 3-(2,2,2-trifluoroethoxy)benzoate |
| InChI | InChI=1S/C10H9F3O3/c1-15-9(14)7-3-2-4-8(5-7)16-6-10(11,12)13/h2-5H,6H2,1H3 |
| InChI Key | JXHXPGXYHFEPBQ-UHFFFAOYSA-N |
| MDL Number | MFCD18785474 |
| Molecular Formula | C10H9F3O3 |
| Molecular Weight | 234.1719 |
| SMILES | COC(C1=CC(OCC(F)(F)F)=CC=C1)=O |
| Synonyms | methyl 3-(2,2,2-trifluoroethoxy)benzoate,
35453-46-4,
ZINC62152072,
AKOS034337487,
MCULE-9238693738,
NE45647,
EN300-74812,
Z441112396,
|
| Complexity | 240 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.05g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.174g/mol |
| Monoisotopic Mass | 234.05g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
Lot Number