| CAS Number | 848134-22-5 |
| Catalog Number | AG01AA9X(AGN-PC-04PG4N) |
| Chemical Name | 3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile |
| IUPAC Name | 3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile |
| InChI | InChI=1S/C14H11ClN2O/c15-13-7-12(17)4-5-14(13)18-9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2 |
| InChI Key | BSGKTALOSUPRCT-UHFFFAOYSA-N |
| MDL Number | MFCD09932757 |
| Molecular Formula | C14H11ClN2O |
| Molecular Weight | 258.7029 |
| SMILES | NC1=CC(Cl)=C(OCC2=CC(C#N)=CC=C2)C=C1 |
| Synonyms | 3-(4-amino-2-chlorophenoxymethyl)benzonitrile,
848134-22-5,
EN300-67580,
AC1Q51MN,
SCHEMBL14854689,
ZINC19435972,
AKOS000173882,
MCULE-4621556227,
NE23749,
SEL10033909,
3-[(4-amino-2-chlorophenoxy)methyl]benzonitrile,
Z933328448,
|
| Complexity | 314 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.705g/mol |
| Monoisotopic Mass | 258.056g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 59A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
Lot Number