| CAS Number | 933726-72-8 |
| Catalog Number | AG01B3YN |
| Chemical Name | 3,4-Dihydro-1H-2-benzopyran-6-carboxylic acid |
| IUPAC Name | 3,4-dihydro-1H-isochromene-6-carboxylic acid |
| InChI | InChI=1S/C10H10O3/c11-10(12)8-1-2-9-6-13-4-3-7(9)5-8/h1-2,5H,3-4,6H2,(H,11,12) |
| InChI Key | OKAXESAODCHISR-UHFFFAOYSA-N |
| MDL Number | MFCD18416386 |
| Molecular Formula | C10H10O3 |
| Molecular Weight | 178.1846 |
| SMILES | C1COCC2=C1C=C(C=C2)C(=O)O |
| Synonyms | 3,4-dihydro-1H-2-benzopyran-6-carboxylic acid,
933726-72-8,
ZINC82870120,
AKOS022910334,
Z2509351114,
|
| Complexity | 202 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.187g/mol |
| Monoisotopic Mass | 178.063g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
Lot Number