| CAS Number | 530144-72-0 |
| Catalog Number | AG01AAU5(AGN-PC-0SE91X) |
| Chemical Name | 1H-Pyrazole-1-carboxylic acid, 4-(bromomethyl)-, 1,1-dimethylethylester |
| IUPAC Name | tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate |
| InChI | InChI=1S/C9H13BrN2O2/c1-9(2,3)14-8(13)12-6-7(4-10)5-11-12/h5-6H,4H2,1-3H3 |
| InChI Key | TVZQQCAMWMLAKR-UHFFFAOYSA-N |
| MDL Number | MFCD18837735 |
| Molecular Formula | C9H13BrN2O2 |
| Molecular Weight | 261.1157 |
| SMILES | BrCC1=CN(N=C1)C(=O)OC(C)(C)C |
| Synonyms | tert-Butyl 4-(bromomethyl)-1H-pyrazole-1-carboxylate,
530144-72-0,
SCHEMBL429428,
TVZQQCAMWMLAKR-UHFFFAOYSA-N,
ZINC88189922,
AKOS026742805,
DA-42189,
FT-0737423,
4-bromomethylpyrazole-1-carboxylic acid tert-butyl ester,
F8888-1268,
4-Bromomethyl-pyrazole-1-carboxylic acid tert-butyl ester,
1H-Pyrazole-1-carboxylic acid, 4-(bromomethyl)-, 1,1-dimethylethylester,
|
| Complexity | 215 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 260.016g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.119g/mol |
| Monoisotopic Mass | 260.016g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number