| CAS Number | 101495-62-9 |
| Catalog Number | AG0093M0(AGN-PC-06MYE0) |
| Chemical Name | Methyl 2,4-dichloro-5-nitrobenzoate |
| IUPAC Name | methyl 2,4-dichloro-5-nitrobenzoate |
| InChI | InChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-7(11(13)14)6(10)3-5(4)9/h2-3H,1H3 |
| InChI Key | VFUFURDNRHDVBS-UHFFFAOYSA-N |
| MDL Number | MFCD11500792 |
| Molecular Formula | C8H5Cl2NO4 |
| Molecular Weight | 250.0356 |
| SMILES | COC(C1=C(Cl)C=C(Cl)C([N+]([O-])=O)=C1)=O |
| Synonyms | methyl 2,4-dichloro-5-nitrobenzoate,
101495-62-9,
2,4-Dichloro-5-nitro-benzoic acid methyl ester,
SCHEMBL1786813,
VFUFURDNRHDVBS-UHFFFAOYSA-N,
ZINC35333487,
Z-9038,
Benzoic acid, 2,4-dichloro-5-nitro-, methyl ester,
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| Complexity | 268 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.96g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.031g/mol |
| Monoisotopic Mass | 248.96g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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