| CAS Number | 83249-01-8 |
| Catalog Number | AG01DWP1 |
| Chemical Name | 3-phenylbicyclo[1.1.1]pentane-1-carbonitrile |
| IUPAC Name | 3-phenylbicyclo[1.1.1]pentane-1-carbonitrile |
| InChI | InChI=1S/C12H11N/c13-9-11-6-12(7-11,8-11)10-4-2-1-3-5-10/h1-5H,6-8H2 |
| InChI Key | MKXLZMSGWPUXMP-UHFFFAOYSA-N |
| MDL Number | MFCD31666053 |
| Molecular Formula | C12H11N |
| Molecular Weight | 169.2224 |
| SMILES | C1(=CC=CC=C1)C12CC(C1)(C2)C#N |
| Synonyms | 3-phenylbicyclo[1.1.1]pentane-1-carbonitrile,
83249-01-8,
AKOS034170852,
CS-0078549,
|
| Complexity | 257 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 169.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 169.227g/mol |
| Monoisotopic Mass | 169.089g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number