| CAS Number | 1152979-18-4 |
| Catalog Number | AG01DTN1 |
| Chemical Name | 1-(4-bromophenyl)-5-chloro-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(4-bromophenyl)-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C11H5BrClF3N2O2/c12-5-1-3-6(4-2-5)18-9(13)7(10(19)20)8(17-18)11(14,15)16/h1-4H,(H,19,20) |
| InChI Key | YHCQSKLBUCOCPL-UHFFFAOYSA-N |
| MDL Number | MFCD13656006 |
| Molecular Formula | C11H5BrClF3N2O2 |
| Molecular Weight | 369.5218 |
| SMILES | OC(=O)c1c(Cl)n(nc1C(F)(F)F)-c1ccc(Br)cc1 |
| Synonyms | 1-(4-Bromophenyl)-5-chloro-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid,
1152979-18-4,
|
| Complexity | 377 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 367.918g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 369.522g/mol |
| Monoisotopic Mass | 367.918g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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Certificate of Analysis
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