| CAS Number | 1432681-52-1 |
| Catalog Number | AG01A536 |
| Chemical Name | 1,3-diethyl 2-(4-bromo-2-fluorobenzoyl)propanedioate |
| IUPAC Name | diethyl 2-(4-bromo-2-fluorobenzoyl)propanedioate |
| InChI | InChI=1S/C14H14BrFO5/c1-3-20-13(18)11(14(19)21-4-2)12(17)9-6-5-8(15)7-10(9)16/h5-7,11H,3-4H2,1-2H3 |
| InChI Key | WSYMSEUMLYZFLW-UHFFFAOYSA-N |
| MDL Number | MFCD24369224 |
| Molecular Formula | C14H14BrFO5 |
| Molecular Weight | 361.1604 |
| SMILES | CCOC(C(C(C1=C(F)C=C(Br)C=C1)=O)C(OCC)=O)=O |
| Synonyms | 1,3-diethyl 2-(4-bromo-2-fluorobenzoyl)propanedioate,
1432681-52-1,
ZINC95220994,
NE57034,
|
| Complexity | 383 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 360.001g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 361.163g/mol |
| Monoisotopic Mass | 360.001g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 69.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
Lot Number