| CAS Number | 91004-48-7 |
| Catalog Number | AG006FPM(AGN-PC-03HUKZ) |
| Chemical Name | 3,4-Dimethoxy-5-nitro-benzoic acid |
| IUPAC Name | 3,4-dimethoxy-5-nitrobenzoic acid |
| InChI | InChI=1S/C9H9NO6/c1-15-7-4-5(9(11)12)3-6(10(13)14)8(7)16-2/h3-4H,1-2H3,(H,11,12) |
| InChI Key | GQNSKXYALDGGGN-UHFFFAOYSA-N |
| MDL Number | MFCD00015925 |
| Molecular Formula | C9H9NO6 |
| Molecular Weight | 227.1709 |
| SMILES | COC=1C=C(C(=O)O)C=C(C1OC)[N+](=O)[O-] |
| Synonyms | 3,4-dimethoxy-5-nitrobenzoic acid,
91004-48-7,
3,4-DIMETHOXY-5-NITRO-BENZOIC ACID,
4,5-Dimethoxy-3-nitrobenzoic acid,
SCHEMBL1447399,
CTK5G8785,
DTXSID90620251,
GQNSKXYALDGGGN-UHFFFAOYSA-N,
ZINC6667014,
AKOS009487149,
AB85346,
MCULE-4297237240,
NE22945,
FT-0715022,
EN300-86001,
Z1259162074,
3,4-DIMETHOXY-5-NITRO-BENZOICACID,
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| Complexity | 276 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.043g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 227.172g/mol |
| Monoisotopic Mass | 227.043g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number