| CAS Number | 950114-48-4 |
| Catalog Number | AG019L2A(AGN-PC-0WO3GS) |
| Chemical Name | 2-[2-Oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetic acid |
| IUPAC Name | 2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetic acid |
| InChI | InChI=1S/C8H6F3NO3/c9-8(10,11)5-2-1-3-12(7(5)15)4-6(13)14/h1-3H,4H2,(H,13,14) |
| InChI Key | ZVHPCXBCBRHSGW-UHFFFAOYSA-N |
| MDL Number | MFCD09802176 |
| Molecular Formula | C8H6F3NO3 |
| Molecular Weight | 221.1333 |
| SMILES | OC(CN1C(=O)C(C(F)(F)F)=CC=C1)=O |
| Synonyms | 2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetic acid,
950114-48-4,
[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetic acid,
AC1Q75UI,
SCHEMBL4591850,
CTK8F2440,
ZINC12760844,
AKOS008101016,
MCULE-9460208940,
NE43998,
NCGC00334373-01,
EN300-29608,
AB01327552-02,
|
| Complexity | 357 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.135g/mol |
| Monoisotopic Mass | 221.03g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number