| CAS Number | 90537-46-5 |
| Catalog Number | AG00IG6N(AGN-PC-00MT5B) |
| Chemical Name | Methyl 2-chloro-4-methoxy-5-nitrobenzoate |
| IUPAC Name | methyl 2-chloro-4-methoxy-5-nitrobenzoate |
| InChI | InChI=1S/C9H8ClNO5/c1-15-8-4-6(10)5(9(12)16-2)3-7(8)11(13)14/h3-4H,1-2H3 |
| InChI Key | CTRKTHJHCFTDHI-UHFFFAOYSA-N |
| MDL Number | MFCD26396226 |
| Molecular Formula | C9H8ClNO5 |
| Molecular Weight | 245.6165 |
| SMILES | O=C(OC)C1=CC([N+]([O-])=O)=C(OC)C=C1Cl |
| Synonyms | 90537-46-5,
methyl 2-chloro-4-methoxy-5-nitrobenzoate,
2-Chloro-4-methoxy-5-nitro-benzoic acid methyl ester,
Benzoic acid, 2-chloro-4-methoxy-5-nitro-, methyl ester,
SCHEMBL1787152,
CTRKTHJHCFTDHI-UHFFFAOYSA-N,
CS-M3667,
ZINC117112824,
CS-15135,
Z-9211,
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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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