| CAS Number | 1134764-21-8 |
| Catalog Number | AG01AP5Z |
| Chemical Name | 2-(4-bromo-1H-pyrazol-1-yl)benzoic acid |
| IUPAC Name | 2-(4-bromopyrazol-1-yl)benzoic acid |
| InChI | InChI=1S/C10H7BrN2O2/c11-7-5-12-13(6-7)9-4-2-1-3-8(9)10(14)15/h1-6H,(H,14,15) |
| InChI Key | WJUNOEXBQPNCAU-UHFFFAOYSA-N |
| MDL Number | MFCD09933749 |
| Molecular Formula | C10H7BrN2O2 |
| Molecular Weight | 267.0788 |
| SMILES | OC(C1=C(N2N=CC(Br)=C2)C=CC=C1)=O |
| Synonyms | 2-(4-bromo-1H-pyrazol-1-yl)benzoic acid,
1134764-21-8,
ZINC19438712,
AKOS000173526,
|
| Complexity | 250 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 267.082g/mol |
| Monoisotopic Mass | 265.969g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number