| CAS Number | 123065-60-1 |
| Catalog Number | AG01BAWA(AGN-PC-0NL2S4) |
| Chemical Name | 3,5-Bis(hydroxymethyl)benzoic acid |
| IUPAC Name | 3,5-bis(hydroxymethyl)benzoic acid |
| InChI | InChI=1S/C9H10O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,10-11H,4-5H2,(H,12,13) |
| InChI Key | DOHMTKLMXUAOPD-UHFFFAOYSA-N |
| MDL Number | MFCD20639233 |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.1733 |
| SMILES | OCC1=CC(C(O)=O)=CC(CO)=C1 |
| Synonyms | 3,5-bis(hydroxylmethyl)benzoic acid,
3,5-bis(hydroxymethyl)benzoic acid,
123065-60-1,
SCHEMBL1097743,
ACN-054567,
|
| Complexity | 169 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.175g/mol |
| Monoisotopic Mass | 182.058g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 77.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number