| CAS Number | 1226361-85-8 |
| Catalog Number | AG01FS85(AGN-PC-3H601H) |
| Chemical Name | 5-(4-Bromophenyl)-1H-pyrrole-2-carboxylic acid |
| IUPAC Name | 5-(4-bromophenyl)-1H-pyrrole-2-carboxylic acid |
| InChI | InChI=1S/C11H8BrNO2/c12-8-3-1-7(2-4-8)9-5-6-10(13-9)11(14)15/h1-6,13H,(H,14,15) |
| InChI Key | XFPCUPCSGIKYSO-UHFFFAOYSA-N |
| MDL Number | MFCD07375577 |
| Molecular Formula | C11H8BrNO2 |
| Molecular Weight | 266.0907 |
| SMILES | Brc1ccc(cc1)c1ccc([nH]1)C(=O)O |
| Synonyms | 1226361-85-8,
5-(4-Bromophenyl)-1H-pyrrole-2-carboxylic acid,
ZINC41382805,
AK524633,
5-(4-Bromo-phenyl)-1H-pyrrole-2-carboxylic acid,
1H-Pyrrole-2-carboxylic acid, 5-(4-bromophenyl)-,
|
| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.97384g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 266.09g/mol |
| Monoisotopic Mass | 264.97384g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 53.1Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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