| CAS Number | 174403-79-3 |
| Catalog Number | AG019F0X(AGN-PC-02GR2G) |
| Chemical Name | Diethyl (4-fluorobenzoyl)malonate |
| IUPAC Name | diethyl 2-(4-fluorobenzoyl)propanedioate |
| InChI | InChI=1S/C14H15FO5/c1-3-19-13(17)11(14(18)20-4-2)12(16)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3 |
| InChI Key | BWGLMZDXUGIPAA-UHFFFAOYSA-N |
| MDL Number | MFCD29081542 |
| Molecular Formula | C14H15FO5 |
| Molecular Weight | 282.2643 |
| SMILES | CCOC(=O)C(C(=O)c1ccc(cc1)F)C(=O)OCC |
| Synonyms | Diethyl (4-fluorobenzoyl)malonate,
Diethyl 2-(4-fluorobenzoyl)malonate,
174403-79-3,
SCHEMBL8478730,
MFCD29081542,
ZINC43501989,
AKOS010951915,
CS-0059727,
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| Complexity | 343 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.267g/mol |
| Monoisotopic Mass | 282.09g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 69.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
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