| CAS Number | 91639-96-2 |
| Catalog Number | AG01DWUK(AGN-PC-0VTZC1) |
| Chemical Name | 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile |
| IUPAC Name | 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile |
| InChI | InChI=1S/C12H15NO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11,14H,1-3H3 |
| InChI Key | IDVNRVASEIMNBY-UHFFFAOYSA-N |
| MDL Number | MFCD12169362 |
| Molecular Formula | C12H15NO |
| Molecular Weight | 189.2536 |
| SMILES | CC(C1=CC=C(C(C#N)O)C=C1)(C)C |
| Synonyms | 2-(4-(tert-butyl)phenyl)-2-hydroxyacetonitrile,
91639-96-2,
SCHEMBL1199765,
AKOS009470454,
2-Hydroxy-2-(4-tert-butylphenyl)acetonitrile,
|
| Complexity | 224 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 189.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 189.258g/mol |
| Monoisotopic Mass | 189.115g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 44A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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