| CAS Number | 54440-90-3 |
| Catalog Number | AG01A0HB(AGN-PC-0SH74H) |
| Chemical Name | 3-[carboxy(hydroxy)methyl]benzoic acid |
| IUPAC Name | 3-[carboxy(hydroxy)methyl]benzoic acid |
| InChI | InChI=1S/C9H8O5/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4,7,10H,(H,11,12)(H,13,14) |
| InChI Key | GWFJBWGZYJEJRS-UHFFFAOYSA-N |
| MDL Number | MFCD20643359 |
| Molecular Formula | C9H8O5 |
| Molecular Weight | 196.1568 |
| SMILES | O=C(O)C1=CC=CC(C(C(O)=O)O)=C1 |
| Synonyms | 3-[carboxy(hydroxy)methyl]benzoic acid,
54440-90-3,
3'-Carboxy-mandelsaeure,
SCHEMBL3641691,
AKOS023160911,
MCULE-5770511393,
NE47723,
Z1431903355,
|
| Complexity | 237 |
| 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 | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 196.158g/mol |
| Monoisotopic Mass | 196.037g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 94.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number