| CAS Number | 1314881-77-0 |
| Catalog Number | AG00J7PT(AGN-PC-02RX8Y) |
| Chemical Name | 2-(4-chloro-1H-1,3-benzodiazol-2-yl)acetonitrile |
| IUPAC Name | 2-(4-chloro-1H-benzimidazol-2-yl)acetonitrile |
| InChI | InChI=1S/C9H6ClN3/c10-6-2-1-3-7-9(6)13-8(12-7)4-5-11/h1-3H,4H2,(H,12,13) |
| InChI Key | DALSHDJJJIBPSO-UHFFFAOYSA-N |
| MDL Number | MFCD20403422 |
| Molecular Formula | C9H6ClN3 |
| Molecular Weight | 191.6170 |
| SMILES | ClC1=C2C(NC(=N2)CC#N)=CC=C1 |
| Synonyms | 2-(Cyanomethyl)-4-chlorobenzimidazole,
1314881-77-0,
2-(4-chloro-1H-benzo[d]imidazol-2-yl)acetonitrile,
SCHEMBL11574137,
ZINC59901663,
AKOS014052427,
CS-12332,
SY046479,
1h-benzimidazole-2-acetonitrile,7-chloro-,
MFCD20403422 (97%),
|
| Complexity | 234 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 191.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 191.618g/mol |
| Monoisotopic Mass | 191.025g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 52.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number