| CAS Number | 46057-54-9 |
| Catalog Number | AG00DO15(AGN-PC-01W9K6) |
| Chemical Name | Benzonitrile, 4-hydroxy-3-(1-methylethyl)- (9CI) |
| IUPAC Name | 4-hydroxy-3-propan-2-ylbenzonitrile |
| InChI | InChI=1S/C10H11NO/c1-7(2)9-5-8(6-11)3-4-10(9)12/h3-5,7,12H,1-2H3 |
| InChI Key | RHYWJKNWORGPOY-UHFFFAOYSA-N |
| MDL Number | MFCD16997090 |
| Molecular Formula | C10H11NO |
| Molecular Weight | 161.2004 |
| SMILES | OC1=C(C=C(C#N)C=C1)C(C)C |
| Synonyms | 46057-54-9,
4-HYDROXY-3-ISOPROPYLBENZONITRILE,
4-cyano-2-isopropyl-phenol,
Benzonitrile, 4-hydroxy-3-(1-methylethyl)- (9CI),
SCHEMBL5364482,
CTK8I7884,
RHYWJKNWORGPOY-UHFFFAOYSA-N,
ZINC39103790,
AKOS022519403,
MB22341,
4-HYDROXY-3-(1-METHYLETHYL)-BENZONITRILE,
Benzonitrile,4-hydroxy-3- -,
|
| Complexity | 191 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 161.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 161.204g/mol |
| Monoisotopic Mass | 161.084g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 44A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number