| CAS Number | 26454-80-8 |
| Catalog Number | AG00CDUK(AGN-PC-0NKL7A) |
| Chemical Name | 2-[2-(4-methylphenyl)-2-oxoethyl]propanedinitrile |
| IUPAC Name | 2-[2-(4-methylphenyl)-2-oxoethyl]propanedinitrile |
| InChI | InChI=1S/C12H10N2O/c1-9-2-4-11(5-3-9)12(15)6-10(7-13)8-14/h2-5,10H,6H2,1H3 |
| InChI Key | CNFZHBDTYRQXSY-UHFFFAOYSA-N |
| MDL Number | MFCD00477088 |
| Molecular Formula | C12H10N2O |
| Molecular Weight | 198.2206 |
| SMILES | Cc1ccc(cc1)C(=O)CC(C#N)C#N |
| Synonyms | 2-(2-Oxo-2-p-tolylethyl)malononitrile,
26454-80-8,
2-(2-Oxo-2-(p-tolyl)ethyl)malononitrile,
2-[2-(4-METHYLPHENYL)-2-OXOETHYL]PROPANEDINITRILE,
4-Methylphenacylmalononitrile,
SCHEMBL193893,
MFCD00477088,
ZINC49811870,
AKOS006273399,
AB06285,
1,1-dicyano-3-(p-tolyl)-3-propanone,
AM803607,
AJ-111447,
CS-0035794,
2-[2-(4-METHYLPHENYL)-2-OXOETHYL]MALONONITRILE,
2-[2- -2-OXOETHYL]MALONONITRILE,
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| Complexity | 306 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.225g/mol |
| Monoisotopic Mass | 198.079g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 64.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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