| CAS Number | 149437-67-2 |
| Catalog Number | AG01F2CV(AGN-PC-0Q3C4I) |
| Chemical Name | Methyl 5-(4-fluorophenyl)-5-oxopentanoate |
| EC Number | 924-001-9 |
| IUPAC Name | methyl 5-(4-fluorophenyl)-5-oxopentanoate |
| InChI | InChI=1S/C12H13FO3/c1-16-12(15)4-2-3-11(14)9-5-7-10(13)8-6-9/h5-8H,2-4H2,1H3 |
| InChI Key | TVNYNMWSTIOQCP-UHFFFAOYSA-N |
| MDL Number | MFCD11617535 |
| Molecular Formula | C12H13FO3 |
| Molecular Weight | 224.2282 |
| SMILES | O=C(OC)CCCC(C1=CC=C(F)C=C1)=O |
| Synonyms | methyl 5-(4-fluorophenyl)-5-oxopentanoate,
149437-67-2,
Methyl 4-(4-fluorobenzoyl)butyrate,
Methyl 5-(4-fluorophenyl)-5-oxovalerate,
SCHEMBL1533298,
TVNYNMWSTIOQCP-UHFFFAOYSA-N,
ZINC49819607,
AS01319,
Methyl 5-oxo-5-(4-fluorophenyl)pentanoate,
5-(4-fluorophenyl)-5-oxopentanoic acid methyl ester,
|
| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 224.231g/mol |
| Monoisotopic Mass | 224.085g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number