| CAS Number | 1352999-94-0 |
| Catalog Number | AG009IN2(AGN-PC-0WAOT3) |
| Chemical Name | 2-(3-Fluoro-5-(trifluoromethoxy)phenyl)acetic acid |
| IUPAC Name | 2-[3-fluoro-5-(trifluoromethoxy)phenyl]acetic acid |
| InChI | InChI=1S/C9H6F4O3/c10-6-1-5(3-8(14)15)2-7(4-6)16-9(11,12)13/h1-2,4H,3H2,(H,14,15) |
| InChI Key | LEUVGYUDBIAFFK-UHFFFAOYSA-N |
| MDL Number | MFCD18783228 |
| Molecular Formula | C9H6F4O3 |
| Molecular Weight | 238.1358 |
| SMILES | FC=1C=C(C=C(C1)OC(F)(F)F)CC(=O)O |
| Synonyms | 1352999-94-0,
3-Fluoro-5-(trifluoromethoxy)phenylacetic acid,
MFCD18783228,
2-(3-Fluoro-5-(trifluoromethoxy)phenyl)acetic acid,
2-[3-fluoro-5-(trifluoromethoxy)phenyl]acetic acid,
ZINC91252020,
AKOS015957146,
JS-4934,
PC302959,
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| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.138g/mol |
| Monoisotopic Mass | 238.025g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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