| CAS Number | 65399-16-8 |
| Catalog Number | AG01BHZI(AGN-PC-0OF8BO) |
| Chemical Name | 3-(Methoxycarbonyl)-2-methylbenzoic acid |
| IUPAC Name | 3-methoxycarbonyl-2-methylbenzoic acid |
| InChI | InChI=1S/C10H10O4/c1-6-7(9(11)12)4-3-5-8(6)10(13)14-2/h3-5H,1-2H3,(H,11,12) |
| InChI Key | LAQCPLGCJVTATD-UHFFFAOYSA-N |
| MDL Number | MFCD20649666 |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.1840 |
| SMILES | COC(=O)C=1C(=C(C(=O)O)C=CC1)C |
| Synonyms | 3-(methoxycarbonyl)-2-methylbenzoic acid,
65399-16-8,
SCHEMBL164597,
|
| Complexity | 236 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 194.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 194.186g/mol |
| Monoisotopic Mass | 194.058g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number