| CAS Number | 60423-91-8 |
| Catalog Number | AG01B2DH(AGN-PC-0SW4YV) |
| Chemical Name | 3-(4-cyanophenyl)-2-methylpropanoic acid |
| IUPAC Name | 3-(4-cyanophenyl)-2-methylpropanoic acid |
| InChI | InChI=1S/C11H11NO2/c1-8(11(13)14)6-9-2-4-10(7-12)5-3-9/h2-5,8H,6H2,1H3,(H,13,14) |
| InChI Key | PODRKIBRUMPBFE-UHFFFAOYSA-N |
| MDL Number | MFCD18445513 |
| Molecular Formula | C11H11NO2 |
| Molecular Weight | 189.2105 |
| SMILES | CC(C(O)=O)CC1=CC=C(C#N)C=C1 |
| Synonyms | 3-(4-cyanophenyl)-2-methylpropanoic acid,
60423-91-8,
SCHEMBL7352948,
PODRKIBRUMPBFE-UHFFFAOYSA-N,
AKOS005217870,
alpha-Methyl-beta-(p-cyanophenyl)propionic acid,
Z2472860042,
|
| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 189.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 189.214g/mol |
| Monoisotopic Mass | 189.079g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 61.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number