| CAS Number | 282523-49-3 |
| Catalog Number | AG00BFX9(AGN-PC-0WAPAA) |
| Chemical Name | 5-(3-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C12H8ClF3N2O3/c1-18-10(21-7-4-2-3-6(13)5-7)8(11(19)20)9(17-18)12(14,15)16/h2-5H,1H3,(H,19,20) |
| InChI Key | CTNOWZKNZZFOFF-UHFFFAOYSA-N |
| MDL Number | MFCD00243689 |
| Molecular Formula | C12H8ClF3N2O3 |
| Molecular Weight | 320.6517 |
| SMILES | CN1N=C(C(C(O)=O)=C1OC1=CC(Cl)=CC=C1)C(F)(F)F |
| Synonyms | 5-(3-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid,
282523-49-3,
SCHEMBL876769,
CTK6H2865,
KS-00001QL2,
ZINC3883122,
ZX-AP000539,
PC6331,
AKOS005069183,
MCULE-1838202094,
10F-382S,
TR-062439,
5-(3-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic aci,
AC1MCNIK,
CID2773825,
RP16488,
chlorophenoxymethyltrifluoromethylpyrazolecarboxylicacid,
5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic Acid,
3-{[4-Carboxy-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy}chlorobenzene,
|
| Complexity | 396 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 320.017554g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 320.65g/mol |
| Monoisotopic Mass | 320.017554g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 64.4Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number