| CAS Number | 1152586-72-5 |
| Catalog Number | AG01AHW3 |
| Chemical Name | 4-(2-phenylethoxy)butanenitrile |
| IUPAC Name | 4-(2-phenylethoxy)butanenitrile |
| InChI | InChI=1S/C12H15NO/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8,10-11H2 |
| InChI Key | JXEANTJARTVYBO-UHFFFAOYSA-N |
| MDL Number | MFCD10693565 |
| Molecular Formula | C12H15NO |
| Molecular Weight | 189.2536 |
| SMILES | N#CCCCOCCC1=CC=CC=C1 |
| Synonyms | 4-(2-phenylethoxy)butanenitrile,
1152586-72-5,
ZINC34958265,
AKOS005200377,
MCULE-6338022369,
NE14818,
EN300-75973,
Z1259161733,
|
| Complexity | 176 |
| 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 | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 189.258g/mol |
| Monoisotopic Mass | 189.115g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number