| CAS Number | 22959-34-8 |
| Catalog Number | AG002LNT(AGN-PC-005JXD) |
| Chemical Name | 2-Propyn-1-one, 1-(4-chlorophenyl)- |
| IUPAC Name | 1-(4-chlorophenyl)prop-2-yn-1-one |
| InChI | InChI=1S/C9H5ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h1,3-6H |
| InChI Key | NOVBSUMDFGVLOH-UHFFFAOYSA-N |
| MDL Number | MFCD21262934 |
| Molecular Formula | C9H5ClO |
| Molecular Weight | 164.5884 |
| SMILES | C#CC(=O)c1ccc(cc1)Cl |
| Synonyms | 1-(4-chlorophenyl)prop-2-yn-1-one,
22959-34-8,
2-Propyn-1-one, 1-(4-chlorophenyl)-,
4'-Chloropropiolophenone,
SCHEMBL7648760,
CTK0J5936,
DTXSID10460439,
ZINC83943721,
AKOS014914551,
Z2768769209,
CID11263696,
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| Complexity | 193 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 164.003g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 164.588g/mol |
| Monoisotopic Mass | 164.003g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 17.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
Lot Number