| CAS Number | 91591-64-9 |
| Catalog Number | AG00J2M0(AGN-PC-00O7OC) |
| Chemical Name | 2-Chloro-4,5,6-trimethylnicotinonitrile |
| IUPAC Name | 2-chloro-4,5,6-trimethylpyridine-3-carbonitrile |
| InChI | InChI=1S/C9H9ClN2/c1-5-6(2)8(4-11)9(10)12-7(5)3/h1-3H3 |
| InChI Key | OPJDHHFDFUSYCZ-UHFFFAOYSA-N |
| MDL Number | MFCD18917078 |
| Molecular Formula | C9H9ClN2 |
| Molecular Weight | 180.6342 |
| SMILES | ClC1=NC(=C(C(=C1C#N)C)C)C |
| Synonyms | 2-chloro-4,5,6-trimethylnicotinonitrile,
91591-64-9,
SCHEMBL17498414,
MFCD18917078,
ZINC34168145,
AKOS016052562,
Y-8045,
2-chloro-4,5,6-trimethylpyridine-3-carbonitrile,
2-Chloro-4,5,6-trimethylnicotinonitrile AldrichCPR,
2-Chloro-4,5,6-trimethylnicotinonitrile, AldrichCPR,
F1957-0160,
|
| Complexity | 208 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 180.045g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 180.635g/mol |
| Monoisotopic Mass | 180.045g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 36.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number