| CAS Number | 1504251-86-8 |
| Catalog Number | AG01B8U9 |
| Chemical Name | 5-(propan-2-yl)-1-benzofuran-3-carboxylic acid |
| IUPAC Name | 5-propan-2-yl-1-benzofuran-3-carboxylic acid |
| InChI | InChI=1S/C12H12O3/c1-7(2)8-3-4-11-9(5-8)10(6-15-11)12(13)14/h3-7H,1-2H3,(H,13,14) |
| InChI Key | NCJRTVAMEVMFCN-UHFFFAOYSA-N |
| MDL Number | MFCD21281682 |
| Molecular Formula | C12H12O3 |
| Molecular Weight | 204.2219 |
| SMILES | CC(C1=CC2=C(OC=C2C(O)=O)C=C1)C |
| Synonyms | 5-(propan-2-yl)-1-benzofuran-3-carboxylic acid,
1504251-86-8,
ZINC84061159,
AKOS015009021,
Z2027049452,
|
| Complexity | 249 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 204.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 204.225g/mol |
| Monoisotopic Mass | 204.079g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 50.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number