| CAS Number | 1805624-33-2 |
| Catalog Number | AG01FR1L(AGN-PC-3H5PDF) |
| Chemical Name | Methyl 2-Amino-3-bromo-5-(trifluoromethyl)benzoate |
| IUPAC Name | methyl 2-amino-3-bromo-5-(trifluoromethyl)benzoate |
| InChI | InChI=1S/C9H7BrF3NO2/c1-16-8(15)5-2-4(9(11,12)13)3-6(10)7(5)14/h2-3H,14H2,1H3 |
| InChI Key | BLROLEDEZYXSBA-UHFFFAOYSA-N |
| MDL Number | MFCD26960513 |
| Molecular Formula | C9H7BrF3NO2 |
| Molecular Weight | 298.0566 |
| SMILES | NC1=C(C(=O)OC)C=C(C=C1Br)C(F)(F)F |
| Synonyms | Methyl 2-amino-3-bromo-5-(trifluoromethyl)benzoate,
1805624-33-2,
|
| Complexity | 272 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 296.96123g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.06g/mol |
| Monoisotopic Mass | 296.96123g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 52.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
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