| CAS Number | 1341291-68-6 |
| Catalog Number | AG01FPKV(AGN-PC-3H5P0K) |
| Chemical Name | Benzoic acid, 3-amino-5-bromo-4-iodo-, methyl ester |
| IUPAC Name | methyl 3-amino-5-bromo-4-iodobenzoate |
| InChI | InChI=1S/C8H7BrINO2/c1-13-8(12)4-2-5(9)7(10)6(11)3-4/h2-3H,11H2,1H3 |
| InChI Key | OGHWAKOHMJJNPZ-UHFFFAOYSA-N |
| MDL Number | MFCD17276540 |
| Molecular Formula | C8H7BrINO2 |
| Molecular Weight | 355.9552 |
| SMILES | NC=1C=C(C(=O)OC)C=C(C1I)Br |
| Synonyms | methyl 3-amino-5-bromo-4-iodobenzoate,
1341291-68-6,
AKOS012322752,
AS-68684,
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| Complexity | 203 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 354.87049g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 355.95g/mol |
| Monoisotopic Mass | 354.87049g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 52.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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