| CAS Number | 1006486-39-0 |
| Catalog Number | AG00JFA1(AGN-PC-0WBBEV) |
| Chemical Name | 1-(2,2-Difluoroethyl)-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C6H6F2N2O2/c7-5(8)3-10-2-1-4(9-10)6(11)12/h1-2,5H,3H2,(H,11,12) |
| InChI Key | OLHZBMQEQFYPKF-UHFFFAOYSA-N |
| MDL Number | MFCD08696509 |
| Molecular Formula | C6H6F2N2O2 |
| Molecular Weight | 176.1208 |
| SMILES | C1=CN(CC(F)F)N=C1C(=O)O |
| Synonyms | 1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxylic acid,
1006486-39-0,
1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid,
SCHEMBL3802895,
CTK7B7143,
MFCD08696509,
SBB024272,
STK351291,
ZINC12395168,
AKOS000313929,
MCULE-9768652475,
NE35484,
ST45134082,
EN300-92642,
Z1907760171,
|
| Complexity | 177 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 176.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.123g/mol |
| Monoisotopic Mass | 176.04g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number