| CAS Number | 923170-53-0 |
| Catalog Number | AG00GUH5(AGN-PC-00UXBU) |
| Chemical Name | 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoic acid |
| IUPAC Name | 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoic acid |
| InChI | InChI=1S/C9H7F2NO6/c1-17-6-2-4(8(13)14)5(12(15)16)3-7(6)18-9(10)11/h2-3,9H,1H3,(H,13,14) |
| InChI Key | WSAFMMNHUKTIFQ-UHFFFAOYSA-N |
| MDL Number | MFCD08444325 |
| Molecular Formula | C9H7F2NO6 |
| Molecular Weight | 263.1518 |
| SMILES | COC1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])OC(F)F |
| Synonyms | 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoic acid,
923170-53-0,
4-DIFLUOROMETHOXY-2-NITRO5-METHOXYBENZOIC ACID,
AC1Q46CT,
CTK6J5250,
ZINC9579608,
CL8117,
MFCD08444325,
AKOS008078515,
MCULE-2076809686,
NE29610,
EN300-24789,
J-513715,
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| Complexity | 321 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 263.024g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 263.153g/mol |
| Monoisotopic Mass | 263.024g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number