| CAS Number | 1002110-78-2 |
| Catalog Number | AG01ADDQ |
| Chemical Name | 3-Methoxy-4-methyl-5-nitrobenzoic acid |
| IUPAC Name | 3-methoxy-4-methyl-5-nitrobenzoic acid |
| InChI | InChI=1S/C9H9NO5/c1-5-7(10(13)14)3-6(9(11)12)4-8(5)15-2/h3-4H,1-2H3,(H,11,12) |
| InChI Key | JZBPCFNVEBZSTB-UHFFFAOYSA-N |
| MDL Number | MFCD16069365 |
| Molecular Formula | C9H9NO5 |
| Molecular Weight | 211.1715 |
| SMILES | COC1=C(C)C([N+]([O-])=O)=CC(C(O)=O)=C1 |
| Synonyms | 3-methoxy-4-methyl-5-nitrobenzoic acid,
1002110-78-2,
SCHEMBL2896874,
JZBPCFNVEBZSTB-UHFFFAOYSA-N,
ZINC43386544,
AKOS010914145,
NE20655,
Z1881598724,
|
| Complexity | 262 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 211.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 211.173g/mol |
| Monoisotopic Mass | 211.048g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 92.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number