| CAS Number | 1565827-83-9 |
| Catalog Number | AG00ITUV(AGN-PC-0WAYBK) |
| Chemical Name | 3-Cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid |
| IUPAC Name | 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid |
| InChI | InChI=1S/C9H5F3N2O2/c1-4-2-6(9(10,11)12)5(3-13)7(14-4)8(15)16/h2H,1H3,(H,15,16) |
| InChI Key | KVPKECSKFQLWAY-UHFFFAOYSA-N |
| MDL Number | MFCD27957326 |
| Molecular Formula | C9H5F3N2O2 |
| Molecular Weight | 230.1434 |
| SMILES | FC(F)(F)C1(=C(C#N)C(=NC(=C1)C)C(=O)O) |
| Synonyms | 1565827-83-9,
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid,
3-Cyano-6-methyl-4-(trifluoromethyl)picolinic acid,
KS-00001PX2,
ZINC95929115,
AKOS022168306,
BK-0700,
PC200444,
3-Cyano-6-methyl-4-(trifluoromethyl)-pyridine-2-carboxylic acid,
|
| Complexity | 333 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.146g/mol |
| Monoisotopic Mass | 230.03g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 74A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number