| CAS Number | 105837-04-5 |
| Catalog Number | AG00HAPX(AGN-PC-0WQZW7) |
| Chemical Name | Ethyl 7-bromo-2-oxochromene-3-carboxylate |
| IUPAC Name | ethyl 7-bromo-2-oxochromene-3-carboxylate |
| InChI | InChI=1S/C12H9BrO4/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6H,2H2,1H3 |
| InChI Key | PEFCMZDIJKRRHC-UHFFFAOYSA-N |
| MDL Number | MFCD22373079 |
| Molecular Formula | C12H9BrO4 |
| Molecular Weight | 297.1015 |
| SMILES | CCOC(=O)c1cc2ccc(cc2oc1=O)Br |
| Synonyms | Ethyl 7-bromo-2-oxochromene-3-carboxylate,
105837-04-5,
7-bromo-2-oxo-2H-chromene-3-carboxylic acid ethyl ester,
AKOS026672410,
ZINC216703978,
CS-0065169,
Ethyl 7-bromo-2-oxo-2H-chromene-3-carboxylate,
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| Complexity | 364 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 295.968g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 297.104g/mol |
| Monoisotopic Mass | 295.968g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 52.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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