| CAS Number | 1206124-22-2 |
| Catalog Number | AG01FFUX(AGN-PC-3H4AG5) |
| Chemical Name | 5-(hydroxymethyl)-2-isopropoxybenzonitrile |
| IUPAC Name | 5-(hydroxymethyl)-2-propan-2-yloxybenzonitrile |
| InChI | InChI=1S/C11H13NO2/c1-8(2)14-11-4-3-9(7-13)5-10(11)6-12/h3-5,8,13H,7H2,1-2H3 |
| InChI Key | KCFIKXHVSCPGQF-UHFFFAOYSA-N |
| MDL Number | MFCD28365318 |
| Molecular Formula | C11H13NO2 |
| Molecular Weight | 191.2264 |
| SMILES | |
| Synonyms | 5-(Hydroxymethyl)-2-isopropoxybenzonitrile,
1206124-22-2,
SCHEMBL1919413,
KCFIKXHVSCPGQF-UHFFFAOYSA-N,
ZINC117528102,
|
| Complexity | 219 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 191.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 191.23g/mol |
| Monoisotopic Mass | 191.095g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 53.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number