| CAS Number | 65399-17-9 |
| Catalog Number | AG00EL3J(AGN-PC-0OF8BQ) |
| Chemical Name | 5-(Methoxycarbonyl)-2-methylbenzoic acid |
| IUPAC Name | 5-methoxycarbonyl-2-methylbenzoic acid |
| InChI | InChI=1S/C10H10O4/c1-6-3-4-7(10(13)14-2)5-8(6)9(11)12/h3-5H,1-2H3,(H,11,12) |
| InChI Key | RDMBGNNRUNYSOP-UHFFFAOYSA-N |
| MDL Number | MFCD20639092 |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.1840 |
| SMILES | O=C(O)C1=CC(C(OC)=O)=CC=C1C |
| Synonyms | 5-(methoxycarbonyl)-2-methylbenzoic acid,
65399-17-9,
SCHEMBL2944059,
1,3-Benzenedicarboxylic acid, 4-methyl-, 1-methyl ester,
4-Methyl-isophthalic methyl ester,
RDMBGNNRUNYSOP-UHFFFAOYSA-N,
ZINC75852203,
5-methoxycarbonyl-2-methylbenzoic acid,
AKOS023100554,
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| 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
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Certificate of Analysis
Lot Number