| CAS Number | 1341532-01-1 |
| Catalog Number | AG009D0A |
| Chemical Name | 3-(3-Chloro-4-methylphenyl)-3-oxopropanenitrile |
| IUPAC Name | 3-(3-chloro-4-methylphenyl)-3-oxopropanenitrile |
| InChI | InChI=1S/C10H8ClNO/c1-7-2-3-8(6-9(7)11)10(13)4-5-12/h2-3,6H,4H2,1H3 |
| InChI Key | JMRZQWPHDJRLSX-UHFFFAOYSA-N |
| MDL Number | MFCD18287277 |
| Molecular Formula | C10H8ClNO |
| Molecular Weight | 193.6296 |
| SMILES | CC1=C(Cl)C=C(C(CC#N)=O)C=C1 |
| Synonyms | 3-(3-chloro-4-methylphenyl)-3-oxopropanenitrile,
1341532-01-1,
ZINC63021850,
AKOS012497596,
|
| Complexity | 243 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 193.029g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 193.63g/mol |
| Monoisotopic Mass | 193.029g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 40.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
Lot Number