| CAS Number | 152803-05-9 |
| Catalog Number | AG00AMK8(AGN-PC-03OZOU) |
| Chemical Name | 3-Pyridinecarbonitrile, 5-ethynyl- (9CI) |
| IUPAC Name | 5-ethynylpyridine-3-carbonitrile |
| InChI | InChI=1S/C8H4N2/c1-2-7-3-8(4-9)6-10-5-7/h1,3,5-6H |
| InChI Key | BHGKLLLDELXBOR-UHFFFAOYSA-N |
| MDL Number | MFCD11109673 |
| Molecular Formula | C8H4N2 |
| Molecular Weight | 128.1308 |
| SMILES | C#CC1=CC(=CN=C1)C#N |
| Synonyms | 5-ETHYNYLNICOTINONITRILE,
152803-05-9,
5-ETHYNYLPYRIDINE-3-CARBONITRILE,
3-Pyridinecarbonitrile, 5-ethynyl- (9CI),
5-Ethynyl-nicotinonitrile,
3-Cyano-5-ethynylpyridine,
SCHEMBL1476681,
CTK8H0594,
BHGKLLLDELXBOR-UHFFFAOYSA-N,
MFCD11109673,
ZINC39048958,
AKOS006306129,
AB63408,
AS-43805,
3-PYRIDINECARBONITRILE, 5-ETHYNYL-,
F2167-2826,
Z1973465457,
|
| Complexity | 202 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 128.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 128.134g/mol |
| Monoisotopic Mass | 128.037g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 36.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number