| CAS Number | 712-53-8 |
| Catalog Number | AG01BXJA(AGN-PC-0OGZ6M) |
| Chemical Name | 3-Formyl-4-Hydroxy-5-Methoxybenzoic Acid |
| IUPAC Name | 3-formyl-4-hydroxy-5-methoxybenzoic acid |
| InChI | InChI=1S/C9H8O5/c1-14-7-3-5(9(12)13)2-6(4-10)8(7)11/h2-4,11H,1H3,(H,12,13) |
| InChI Key | NVMAXLFQPXSKTG-UHFFFAOYSA-N |
| MDL Number | MFCD20638456 |
| Molecular Formula | C9H8O5 |
| Molecular Weight | 196.1568 |
| SMILES | C(=O)C=1C=C(C(=O)O)C=C(C1O)OC |
| Synonyms | 3-formyl-4-hydroxy-5-methoxybenzoic acid,
712-53-8,
5-formylvanillic acid,
SCHEMBL15813536,
ZINC219725591,
|
| Complexity | 227 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 196.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 196.158g/mol |
| Monoisotopic Mass | 196.037g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 83.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number