| CAS Number | 2055119-07-6 |
| Catalog Number | AG00I3WI(AGN-PC-0WQZU1) |
| Chemical Name | Methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate |
| IUPAC Name | methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate |
| InChI | InChI=1S/C10H6F2N2O4/c1-18-10(15)5(4-13)8-7(14(16)17)3-2-6(11)9(8)12/h2-3,5H,1H3 |
| InChI Key | ITFLRTXKXIZFFA-UHFFFAOYSA-N |
| MDL Number | MFCD06802316 |
| Molecular Formula | C10H6F2N2O4 |
| Molecular Weight | 256.1624 |
| SMILES | N#CC(c1c(ccc(c1F)F)[N+](=O)[O-])C(=O)OC |
| Synonyms | Methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate,
2055119-07-6,
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| Complexity | 389 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.165g/mol |
| Monoisotopic Mass | 256.03g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 95.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
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