| CAS Number | 528522-91-0 |
| Catalog Number | AG019WSM |
| Chemical Name | 4-[2-(Cyanomethyl)-1,3-thiazol-4-yl]benzonitrile |
| IUPAC Name | 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile |
| InChI | InChI=1S/C12H7N3S/c13-6-5-12-15-11(8-16-12)10-3-1-9(7-14)2-4-10/h1-4,8H,5H2 |
| InChI Key | SVCITPHNDXGZOF-UHFFFAOYSA-N |
| MDL Number | MFCD01765123 |
| Molecular Formula | C12H7N3S |
| Molecular Weight | 225.2691 |
| SMILES | N#CCC1SC=C(C2=CC=C(C#N)C=C2)N=1 |
| Synonyms | 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile,
528522-91-0,
EN300-53043,
AC1MCF4P,
Maybridge3_006834,
AC1Q4S20,
SCHEMBL5093936,
CTK7C9908,
HMS1450G14,
ZINC113914,
AKOS000192450,
MCULE-7967550026,
NE29416,
IDI1_018221,
4-(4-Cyanophenyl)thiazole-2-acetonitrile,
BC4120185,
Z48849089,
ZINC00113914,
CID2742456,
|
| Complexity | 329 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 225.036g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.269g/mol |
| Monoisotopic Mass | 225.036g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 88.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number