| CAS Number | 2140305-53-7 |
| Catalog Number | AG01EHAY(AGN-PC-3H45G7) |
| Chemical Name | Methyl 4-bromo-3-carbamoylbenzoate |
| IUPAC Name | methyl 4-bromo-3-carbamoylbenzoate |
| InChI | InChI=1S/C9H8BrNO3/c1-14-9(13)5-2-3-7(10)6(4-5)8(11)12/h2-4H,1H3,(H2,11,12) |
| InChI Key | NRSBCCULYDVTJQ-UHFFFAOYSA-N |
| MDL Number | MFCD30834356 |
| Molecular Formula | C9H8BrNO3 |
| Molecular Weight | 258.0687 |
| SMILES | COC(=O)c1ccc(c(c1)C(=O)N)Br |
| Synonyms | Methyl 4-bromo-3-carbamoylbenzoate,
2140305-53-7,
|
| Complexity | 244 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.071g/mol |
| Monoisotopic Mass | 256.969g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 69.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
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Certificate of Analysis
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