| CAS Number | 1955557-47-7 |
| Catalog Number | AG01B2DG |
| Chemical Name | ethyl 3-(4-cyanophenyl)-2-methylpropanoate |
| IUPAC Name | ethyl 3-(4-cyanophenyl)-2-methylpropanoate |
| InChI | InChI=1S/C13H15NO2/c1-3-16-13(15)10(2)8-11-4-6-12(9-14)7-5-11/h4-7,10H,3,8H2,1-2H3 |
| InChI Key | PHDODUJXXOZWPM-UHFFFAOYSA-N |
| MDL Number | MFCD29991591 |
| Molecular Formula | C13H15NO2 |
| Molecular Weight | 217.2637 |
| SMILES | CCOC(C(CC1=CC=C(C#N)C=C1)C)=O |
| Synonyms | ethyl 3-(4-cyanophenyl)-2-methylpropanoate,
1955557-47-7,
EN300-268603,
|
| Complexity | 271 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 217.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 217.268g/mol |
| Monoisotopic Mass | 217.11g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 50.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number