| CAS Number | 923155-13-9 |
| Catalog Number | AG019K89 |
| Chemical Name | [4-(Chloroacetyl)piperazin-1-yl](phenyl)acetonitrile |
| IUPAC Name | 2-[4-(2-chloroacetyl)piperazin-1-yl]-2-phenylacetonitrile |
| InChI | InChI=1S/C14H16ClN3O/c15-10-14(19)18-8-6-17(7-9-18)13(11-16)12-4-2-1-3-5-12/h1-5,13H,6-10H2 |
| InChI Key | HDKMGPJGVSWJRE-UHFFFAOYSA-N |
| MDL Number | MFCD08691135 |
| Molecular Formula | C14H16ClN3O |
| Molecular Weight | 277.7493 |
| SMILES | ClCC(N1CCN(C(C2=CC=CC=C2)C#N)CC1)=O |
| Synonyms | 2-[4-(2-chloroacetyl)piperazin-1-yl]-2-phenylacetonitrile,
923155-13-9,
EN300-25910,
[4-(chloroacetyl)piperazin-1-yl](phenyl)acetonitrile,
AC1Q3TEQ,
AKOS030647991,
MCULE-5366982461,
NE31786,
UPCMLD0ENAT5662396:001,
|
| Complexity | 351 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 277.098g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 277.752g/mol |
| Monoisotopic Mass | 277.098g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 47.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
Lot Number