| CAS Number | 858847-76-4 |
| Catalog Number | AG019RYB |
| Chemical Name | 2-(2,2,2-Trifluoroethyl)benzoic acid |
| IUPAC Name | 2-(2,2,2-trifluoroethyl)benzoic acid |
| InChI | InChI=1S/C9H7F3O2/c10-9(11,12)5-6-3-1-2-4-7(6)8(13)14/h1-4H,5H2,(H,13,14) |
| InChI Key | YMIWLXFZJJCFJH-UHFFFAOYSA-N |
| MDL Number | MFCD22548083 |
| Molecular Formula | C9H7F3O2 |
| Molecular Weight | 204.1459 |
| SMILES | O=C(O)C1=CC=CC=C1CC(F)(F)F |
| Synonyms | 2-(2,2,2-TRIFLUOROETHYL)BENZOIC ACID,
858847-76-4,
SCHEMBL1349618,
ZINC82927067,
AKOS022920453,
AB85114,
F1913-0451,
|
| Complexity | 213 |
| 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 | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 204.148g/mol |
| Monoisotopic Mass | 204.04g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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Certificate of Analysis
Lot Number