| CAS Number | 773873-73-7 |
| Catalog Number | AG00MZ1C(AGN-PC-3H457A) |
| Chemical Name | Methyl 2,3,5-trifluorobenzoate |
| IUPAC Name | methyl 2,3,5-trifluorobenzoate |
| InChI | InChI=1S/C8H5F3O2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,1H3 |
| InChI Key | QPGISBCCZGVQNJ-UHFFFAOYSA-N |
| MDL Number | MFCD06203718 |
| Molecular Formula | C8H5F3O2 |
| Molecular Weight | 190.1193 |
| SMILES | COC(=O)C1=C(C(=CC(=C1)F)F)F |
| Synonyms | methyl 2,3,5-trifluorobenzoate,
773873-73-7,
SCHEMBL1997531,
ZINC44199521,
AKOS006293999,
|
| Complexity | 198 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 190.024g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 190.121g/mol |
| Monoisotopic Mass | 190.024g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number