| CAS Number | 1393444-15-9 |
| Catalog Number | AG009WWP(AGN-PC-0WNWPY) |
| Chemical Name | (3E)-4-(3-Bromo-4-ethoxyphenyl)but-3-en-2-one |
| IUPAC Name | (E)-4-(3-bromo-4-ethoxyphenyl)but-3-en-2-one |
| InChI | InChI=1S/C12H13BrO2/c1-3-15-12-7-6-10(8-11(12)13)5-4-9(2)14/h4-8H,3H2,1-2H3/b5-4+ |
| InChI Key | CIZZFFZWNQBQGJ-SNAWJCMRSA-N |
| MDL Number | MFCD22383783 |
| Molecular Formula | C12H13BrO2 |
| Molecular Weight | 269.1344 |
| SMILES | CCOc1ccc(cc1Br)/C=C/C(=O)C |
| Synonyms | (3E)-4-(3-Bromo-4-ethoxyphenyl)but-3-en-2-one,
1393444-15-9,
ZINC95496018,
V2971,
C12H13BrO2,
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| Complexity | 238 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 268.01g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.138g/mol |
| Monoisotopic Mass | 268.01g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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