| CAS Number | 55776-21-1 |
| Catalog Number | AG019ELL(AGN-PC-0WG4D0) |
| Chemical Name | Methyl 2-chloro-6-methoxy-3-nitrobenzoate |
| IUPAC Name | methyl 2-chloro-6-methoxy-3-nitrobenzoate |
| InChI | InChI=1S/C9H8ClNO5/c1-15-6-4-3-5(11(13)14)8(10)7(6)9(12)16-2/h3-4H,1-2H3 |
| InChI Key | CMDGIWVHWPFPDB-UHFFFAOYSA-N |
| MDL Number | MFCD30185868 |
| Molecular Formula | C9H8ClNO5 |
| Molecular Weight | 245.6165 |
| SMILES | COC(=O)c1c(Cl)c(ccc1OC)[N+]([O-])=O |
| Synonyms | Methyl 2-chloro-6-methoxy-3-nitrobenzoate,
55776-21-1,
MFCD30185868,
ZINC498051020,
CS-0037784,
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| Complexity | 280 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.009g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.615g/mol |
| Monoisotopic Mass | 245.009g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 81.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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