| CAS Number | 939816-62-3 |
| Catalog Number | AG01AALD |
| Chemical Name | 4-chloro-2-[(oxan-4-yl)amino]benzonitrile |
| IUPAC Name | 4-chloro-2-(oxan-4-ylamino)benzonitrile |
| InChI | InChI=1S/C12H13ClN2O/c13-10-2-1-9(8-14)12(7-10)15-11-3-5-16-6-4-11/h1-2,7,11,15H,3-6H2 |
| InChI Key | CGGPCPASTXDYOR-UHFFFAOYSA-N |
| MDL Number | MFCD12118927 |
| Molecular Formula | C12H13ClN2O |
| Molecular Weight | 236.6974 |
| SMILES | ClC1=CC(NC2CCOCC2)=C(C#N)C=C1 |
| Synonyms | 4-chloro-2-[(oxan-4-yl)amino]benzonitrile,
939816-62-3,
4-chloro-2-(oxan-4-ylamino)benzonitrile,
EN300-68932,
AC1Q3IG6,
Benzonitrile, 4-chloro-2-[(tetrahydro-2H-pyran-4-yl)amino]-,
ZINC36954216,
AKOS009868835,
MCULE-5816227897,
NE45076,
BC4217460,
Z1263714163,
|
| Complexity | 269 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.072g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.699g/mol |
| Monoisotopic Mass | 236.072g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 45A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number