| CAS Number | 80093-43-2 |
| Catalog Number | AG005587(AGN-PC-002KDI) |
| Chemical Name | 1-(4-Chloro-3-nitrophenyl)propan-1-one |
| IUPAC Name | 1-(4-chloro-3-nitrophenyl)propan-1-one |
| InChI | InChI=1S/C9H8ClNO3/c1-2-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3 |
| InChI Key | OGEKZGZVHGKFGG-UHFFFAOYSA-N |
| MDL Number | MFCD08437181 |
| Molecular Formula | C9H8ClNO3 |
| Molecular Weight | 213.6177 |
| SMILES | CCC(C1=CC([N+]([O-])=O)=C(Cl)C=C1)=O |
| Synonyms | 1-(4-CHLORO-3-NITROPHENYL)PROPAN-1-ONE,
80093-43-2,
SCHEMBL12429089,
CTK5E7452,
3'-Nitro-4'-chloropropiophenone,
DTXSID80564074,
ZINC26896928,
1-Propanone, 1-(4-chloro-3-nitrophenyl)-,
1- propan-1-one,
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| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 213.019g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 213.617g/mol |
| Monoisotopic Mass | 213.019g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 62.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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