| CAS Number | 63105-53-3 |
| Catalog Number | AG00F5QJ(AGN-PC-0JLIRR) |
| Chemical Name | Methyl 3,4-dichloro-5-nitrobenzoate |
| EC Number | 263-858-7 |
| IUPAC Name | methyl 3,4-dichloro-5-nitrobenzoate |
| InChI | InChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,1H3 |
| InChI Key | XHIKDBWLWFGQEC-UHFFFAOYSA-N |
| MDL Number | MFCD12172531 |
| Molecular Formula | C8H5Cl2NO4 |
| Molecular Weight | 250.0356 |
| SMILES | COC(C1=CC([N+]([O-])=O)=C(Cl)C(Cl)=C1)=O |
| Synonyms | Methyl 3,4-dichloro-5-nitrobenzoate,
63105-53-3,
Benzoic acid, 3,4-dichloro-5-nitro-, methyl ester,
EINECS 263-858-7,
AC1L3CG6,
AC1Q3KZ1,
DTXSID0069670,
CTK8D8819,
ZINC5997467,
AKOS009229488,
3,4-Dichloro-5-nitrobenzoic acid methyl ester,
C8-H5-Cl2-N-O4,
AR-1J5007,
CID113009,
63978-73-4,
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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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