| CAS Number | 1339551-27-7 |
| Catalog Number | AG01DV9S |
| Chemical Name | methyl 3-amino-2-chloro-4,5-difluorobenzoate |
| IUPAC Name | methyl 3-amino-2-chloro-4,5-difluorobenzoate |
| InChI | InChI=1S/C8H6ClF2NO2/c1-14-8(13)3-2-4(10)6(11)7(12)5(3)9/h2H,12H2,1H3 |
| InChI Key | WWBIAFFDTFFTBB-UHFFFAOYSA-N |
| MDL Number | MFCD17276511 |
| Molecular Formula | C8H6ClF2NO2 |
| Molecular Weight | 221.5885 |
| SMILES | COC(C1=C(Cl)C(N)=C(F)C(F)=C1)=O |
| Synonyms | methyl 3-amino-2-chloro-4,5-difluorobenzoate,
1339551-27-7,
AKOS012320869,
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| Complexity | 229 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.006g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.588g/mol |
| Monoisotopic Mass | 221.006g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 52.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
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