| CAS Number | 50916-34-2 |
| Catalog Number | AG00DJDG(AGN-PC-00O8BU) |
| Chemical Name | 3-propionylbenzonitrile |
| IUPAC Name | 3-propanoylbenzonitrile |
| InChI | InChI=1S/C10H9NO/c1-2-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2H2,1H3 |
| InChI Key | RQNDMQXNIOALFA-UHFFFAOYSA-N |
| MDL Number | MFCD09055064 |
| Molecular Formula | C10H9NO |
| Molecular Weight | 159.1846 |
| SMILES | CCC(C1=CC=CC(C#N)=C1)=O |
| Synonyms | 3-Propanoylbenzonitrile,
50916-34-2,
3-propionylbenzonitrile,
Benzonitrile, 3-(1-oxopropyl)-,
3-Propionyl-benzonitrile,
SCHEMBL2310105,
1-(3-Cyanophenyl)propan-1-one,
RQNDMQXNIOALFA-UHFFFAOYSA-N,
ZINC32005873,
AKOS015948331,
MCULE-2774380815,
|
| Complexity | 213 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 159.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 159.188g/mol |
| Monoisotopic Mass | 159.068g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 40.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number