| CAS Number | 321848-47-9 |
| Catalog Number | AG00BYOX(AGN-PC-0WATM2) |
| Chemical Name | 5-(4-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde |
| IUPAC Name | 5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde |
| InChI | InChI=1S/C12H8ClF3N2O2/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-6H,1H3 |
| InChI Key | QWQFYYVRBOEOJP-UHFFFAOYSA-N |
| MDL Number | MFCD11100379 |
| Molecular Formula | C12H8ClF3N2O2 |
| Molecular Weight | 304.6523 |
| SMILES | ClC2(=CC=C(OC=1(N(N=C(C=1C=O)C(F)(F)F)C))C=C2) |
| Synonyms | 5-(4-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde,
321848-47-9,
5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde,
AC1MCNII,
CTK7H8332,
KS-00001WEH,
ZINC169005,
ZX-AP001826,
MFCD01935951,
PC6326,
AKOS005070290,
4G-395S,
RP16182,
AJ-17035,
TR-063341,
K-7519,
ZINC00169005,
CID2773824,
N/A,
|
| Complexity | 348 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 304.023g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 304.653g/mol |
| Monoisotopic Mass | 304.023g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
Lot Number