| CAS Number | 1393441-88-7 |
| Catalog Number | AG009WYL(AGN-PC-0WADPW) |
| Chemical Name | Methyl 2-(5-bromo-4-chloro-2-nitrophenyl)-2-cyanoacetate |
| IUPAC Name | methyl 2-(5-bromo-4-chloro-2-nitrophenyl)-2-cyanoacetate |
| InChI | InChI=1S/C10H6BrClN2O4/c1-18-10(15)6(4-13)5-2-7(11)8(12)3-9(5)14(16)17/h2-3,6H,1H3 |
| InChI Key | MDXNPQYBWWSCHR-UHFFFAOYSA-N |
| MDL Number | MFCD22383656 |
| Molecular Formula | C10H6BrClN2O4 |
| Molecular Weight | 333.5226 |
| SMILES | N#CC(c1cc(Br)c(cc1[N+](=O)[O-])Cl)C(=O)OC |
| Synonyms | Methyl 2-(5-bromo-4-chloro-2-nitrophenyl)-2-cyanoacetate,
1393441-88-7,
C10H6BrClN2O4,
V2918,
B-8899,
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| Complexity | 391 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 331.92g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 333.522g/mol |
| Monoisotopic Mass | 331.92g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 95.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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