| CAS Number | 1897500-78-5 |
| Catalog Number | AG00I2SL(AGN-PC-0WR28H) |
| Chemical Name | 2-Chloro-5-fluoro-4-nitro-benzoic acid methyl ester |
| IUPAC Name | methyl 2-chloro-5-fluoro-4-nitrobenzoate |
| InChI | InChI=1S/C8H5ClFNO4/c1-15-8(12)4-2-6(10)7(11(13)14)3-5(4)9/h2-3H,1H3 |
| InChI Key | GTHCSQMSHAUBMM-UHFFFAOYSA-N |
| MDL Number | MFCD28348703 |
| Molecular Formula | C8H5ClFNO4 |
| Molecular Weight | 233.5810 |
| SMILES | COC(=O)c1cc(F)c(cc1Cl)[N+](=O)[O-] |
| Synonyms | 2-Chloro-5-fluoro-4-nitro-benzoic acid methyl ester,
1897500-78-5,
ZINC228981969,
methyl 2-chloro-5-fluoro-4-nitrobenzoate,
SC-87743,
N/A,
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| Complexity | 270 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.989g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.579g/mol |
| Monoisotopic Mass | 232.989g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number