| CAS Number | 929973-57-9 |
| Catalog Number | AG019KKG |
| Chemical Name | 2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-3-carboxylic acid |
| IUPAC Name | 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylic acid |
| InChI | InChI=1S/C8H6F3NO2S/c9-8(10,11)4-15-6-5(7(13)14)2-1-3-12-6/h1-3H,4H2,(H,13,14) |
| InChI Key | NUMLYCZMZZNMCW-UHFFFAOYSA-N |
| MDL Number | MFCD09040575 |
| Molecular Formula | C8H6F3NO2S |
| Molecular Weight | 237.1989 |
| SMILES | OC(C1=C(SCC(F)(F)F)N=CC=C1)=O |
| Synonyms | 2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-3-carboxylic acid,
929973-57-9,
NCGC00331271-01,
EN300-27294,
AB01324962-02,
Z235344287,
2-[(2,2,2-trifluoroethyl)thio]nicotinic acid,
AC1Q72M5,
SCHEMBL15669097,
CTK7I9866,
ZINC12505448,
AKOS000264403,
MCULE-6020962387,
NE58700,
|
| Complexity | 234 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 237.007g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 237.196g/mol |
| Monoisotopic Mass | 237.007g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 75.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number