| CAS Number | 1881328-97-7 |
| Catalog Number | AG00I2IA(AGN-PC-0WR8LP) |
| Chemical Name | 4-hydroxy-2-(2-methylpropoxy)benzonitrile |
| IUPAC Name | 4-hydroxy-2-(2-methylpropoxy)benzonitrile |
| InChI | InChI=1S/C11H13NO2/c1-8(2)7-14-11-5-10(13)4-3-9(11)6-12/h3-5,8,13H,7H2,1-2H3 |
| InChI Key | XJCLJFCBXTZUCM-UHFFFAOYSA-N |
| MDL Number | MFCD29044576 |
| Molecular Formula | C11H13NO2 |
| Molecular Weight | 191.2264 |
| SMILES | CC(COc1cc(O)ccc1C#N)C |
| Synonyms | 4-HYDROXY-2-(2-METHYLPROPOXY)BENZONITRILE,
1881328-97-7,
ZINC261494426,
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| 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 | 2.6 |
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Certificate of Analysis
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