| CAS Number | 773134-90-0 |
| Catalog Number | AG01FF82(AGN-PC-3H4A4J) |
| Chemical Name | Ethyl 2,3,6-trifluorobenzoate |
| IUPAC Name | ethyl 2,3,6-trifluorobenzoate |
| InChI | InChI=1S/C9H7F3O2/c1-2-14-9(13)7-5(10)3-4-6(11)8(7)12/h3-4H,2H2,1H3 |
| InChI Key | KTSYUGKWNTYIGK-UHFFFAOYSA-N |
| MDL Number | MFCD06204406 |
| Molecular Formula | C9H7F3O2 |
| Molecular Weight | 204.1459 |
| SMILES | O=C(OCC)C1=C(F)C=CC(F)=C1F |
| Synonyms | ethyl 2,3,6-trifluorobenzoate,
773134-90-0,
SCHEMBL1997194,
ZINC44200363,
AKOS027253056,
ACN-056583,
|
| Complexity | 210 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 204.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 204.148g/mol |
| Monoisotopic Mass | 204.04g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
Lot Number