| CAS Number | 1784884-56-5 |
| Catalog Number | AG01BDF3 |
| Chemical Name | 5-(Trifluoromethyl)-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid |
| InChI | InChI=1S/C6H4F3NO2/c7-6(8,9)4-1-3(2-10-4)5(11)12/h1-2,10H,(H,11,12) |
| InChI Key | DBYKUYDFJNYQBH-UHFFFAOYSA-N |
| MDL Number | MFCD28520364 |
| Molecular Formula | C6H4F3NO2 |
| Molecular Weight | 179.0967 |
| SMILES | FC(C1=CC(=CN1)C(=O)O)(F)F |
| Synonyms | 5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid,
1784884-56-5,
AKOS024058745,
ZINC212788107,
Z2186882845,
|
| Complexity | 192 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 179.019g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 179.098g/mol |
| Monoisotopic Mass | 179.019g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 53.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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Certificate of Analysis
Lot Number