| CAS Number | 115382-35-9 |
| Catalog Number | AG019DNC(AGN-PC-0ISMA8) |
| Chemical Name | 4-Acetyl-2-chloro-benzoic acid |
| IUPAC Name | 4-acetyl-2-chlorobenzoic acid |
| InChI | InChI=1S/C9H7ClO3/c1-5(11)6-2-3-7(9(12)13)8(10)4-6/h2-4H,1H3,(H,12,13) |
| InChI Key | KASJLCWKGSURCV-UHFFFAOYSA-N |
| MDL Number | MFCD20639602 |
| Molecular Formula | C9H7ClO3 |
| Molecular Weight | 198.6031 |
| SMILES | CC(=O)c1ccc(c(c1)Cl)C(=O)O |
| Synonyms | 4-acetyl-2-chlorobenzoic acid,
115382-35-9,
4-Acetyl-2-chloro-benzoic acid,
SCHEMBL7868076,
Benzoic acid, 4-acetyl-2-chloro-,
MFCD20639602,
AKOS025212612,
ZINC169796150,
FCH1219187,
OR17681,
PS-11489,
X3534,
C9H7ClO3,
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| Complexity | 227 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.008g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.602g/mol |
| Monoisotopic Mass | 198.008g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
Lot Number