| CAS Number | 96406-06-3 |
| Catalog Number | AG019V47(AGN-PC-0W61UH) |
| Chemical Name | 3-(3-Chlorophenyl)-2-oxopropanoic acid |
| IUPAC Name | 3-(3-chlorophenyl)-2-oxopropanoic acid |
| InChI | InChI=1S/C9H7ClO3/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13) |
| InChI Key | RQLSQGBGWWZKEL-UHFFFAOYSA-N |
| MDL Number | MFCD09737122 |
| Molecular Formula | C9H7ClO3 |
| Molecular Weight | 198.6031 |
| SMILES | O=C(O)C(=O)CC1=CC=CC(Cl)=C1 |
| Synonyms | 3-(3-chlorophenyl)-2-oxopropanoic acid,
96406-06-3,
3-Chloro-a-oxo-benzenepropanoic acid,
m-chlorophenylpyruvic acid,
SCHEMBL5790565,
3-(3-Chlorophenyl)pyruvic acid,
CTK6H2524,
ARJ102856,
ZINC13541951,
AKOS000142869,
MCULE-8954054015,
3-Chloro-alpha-oxo-benzenepropanoic acid,
EN300-43679,
AC1Q71MH,
CID10465352,
3-(3-chlorophenyl)-2-oxo-propanoic Acid,
Benzenepropanoic acid, 3-chloro-.alpha.-oxo-,
|
| Complexity | 215 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.008372g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.6g/mol |
| Monoisotopic Mass | 198.008372g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 54.4Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number