| CAS Number | 99853-24-4 |
| Catalog Number | AG003W13(AGN-PC-0WA87T) |
| Chemical Name | 3-Bromo-4-ethoxycinnamic acid |
| IUPAC Name | (E)-3-(3-bromo-4-ethoxyphenyl)prop-2-enoic acid |
| InChI | InChI=1S/C11H11BrO3/c1-2-15-10-5-3-8(7-9(10)12)4-6-11(13)14/h3-7H,2H2,1H3,(H,13,14)/b6-4+ |
| InChI Key | GTHHPORFQMDCHR-GQCTYLIASA-N |
| MDL Number | MFCD09714519 |
| Molecular Formula | C11H11BrO3 |
| Molecular Weight | 271.1072 |
| SMILES | CCOc1ccc(cc1Br)C=CC(=O)O |
| Synonyms | 3-Bromo-4-ethoxycinnamic acid,
99853-24-4,
3-(3-Bromo-4-ethoxyphenyl)acrylic acid,
ZINC11897297,
AKOS012350664,
TC-129816,
V9940,
C11H11BrO3,
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| Complexity | 240 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 269.989g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 271.11g/mol |
| Monoisotopic Mass | 269.989g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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