| CAS Number | 1492450-22-2 |
| Catalog Number | AG01ACJH(AGN-PC-0WO9KP) |
| Chemical Name | 5-Bromo-7-methyl-1-benzofuran-3-carboxylic acid |
| IUPAC Name | 5-bromo-7-methyl-1-benzofuran-3-carboxylic acid |
| InChI | InChI=1S/C10H7BrO3/c1-5-2-6(11)3-7-8(10(12)13)4-14-9(5)7/h2-4H,1H3,(H,12,13) |
| InChI Key | ISGQFYMPLVYMOW-UHFFFAOYSA-N |
| MDL Number | MFCD21281716 |
| Molecular Formula | C10H7BrO3 |
| Molecular Weight | 255.0648 |
| SMILES | O=C(C1=COC2=C1C=C(Br)C=C2C)O |
| Synonyms | 5-bromo-7-methyl-1-benzofuran-3-carboxylic acid,
1492450-22-2,
ZINC84061272,
AKOS015009254,
MCULE-7963849495,
NE47530,
Z1775961112,
|
| Complexity | 244 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.958g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 255.067g/mol |
| Monoisotopic Mass | 253.958g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 50.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number