| CAS Number | 80100-08-9 |
| Catalog Number | AG01DIIP(AGN-PC-02NBCO) |
| Chemical Name | 4-(4-tert-butylbenzoyl)-2-chloropyridine |
| IUPAC Name | (4-tert-butylphenyl)-(2-chloropyridin-4-yl)methanone |
| InChI | InChI=1S/C16H16ClNO/c1-16(2,3)13-6-4-11(5-7-13)15(19)12-8-9-18-14(17)10-12/h4-10H,1-3H3 |
| InChI Key | GALWZJDSBXRHSE-UHFFFAOYSA-N |
| MDL Number | MFCD24978261 |
| Molecular Formula | C16H16ClNO |
| Molecular Weight | 273.7573 |
| SMILES | CC(C)(C)c1ccc(cc1)C(=O)c1ccnc(Cl)c1 |
| Synonyms | (4-(tert-butyl)phenyl)(2-chloropyridin-4-yl)methanone,
80100-08-9,
SCHEMBL5324296,
AKOS019024219,
CS-0059714,
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| Complexity | 315 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 273.092g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 273.76g/mol |
| Monoisotopic Mass | 273.092g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 30A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.8 |
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Certificate of Analysis
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