| CAS Number | 877977-33-8 |
| Catalog Number | AG00JEW8(AGN-PC-0WBAOD) |
| Chemical Name | 1-(2-Chlorobenzyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C11H9ClN2O2/c12-10-4-2-1-3-8(10)6-14-7-9(5-13-14)11(15)16/h1-5,7H,6H2,(H,15,16) |
| InChI Key | CUDHNDFUGXHTRN-UHFFFAOYSA-N |
| MDL Number | MFCD06805383 |
| Molecular Formula | C11H9ClN2O2 |
| Molecular Weight | 236.6544 |
| SMILES | ClC1=C(CN2N=CC(=C2)C(=O)O)C=CC=C1 |
| Synonyms | 1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylic acid,
877977-33-8,
1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylic Acid,
1-[(2-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid,
AC1PKYVI,
AC1Q73WM,
SCHEMBL15155096,
CTK6H3302,
ZINC7989016,
MFCD06805383,
SBB022958,
STK350150,
AKOS000309083,
MCULE-3274039326,
NE36317,
ST45127932,
EN300-24062,
Z169856726,
CID9118384,
|
| Complexity | 262 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.655g/mol |
| Monoisotopic Mass | 236.035g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number