| CAS Number | 890097-98-0 |
| Catalog Number | AG01A5YT |
| Chemical Name | 2-(5-fluoro-2-methylphenyl)-2-oxoacetic acid |
| IUPAC Name | 2-(5-fluoro-2-methylphenyl)-2-oxoacetic acid |
| InChI | InChI=1S/C9H7FO3/c1-5-2-3-6(10)4-7(5)8(11)9(12)13/h2-4H,1H3,(H,12,13) |
| InChI Key | LRZITPKJNUMTPM-UHFFFAOYSA-N |
| MDL Number | MFCD07698685 |
| Molecular Formula | C9H7FO3 |
| Molecular Weight | 182.1485 |
| SMILES | CC1=C(C(C(O)=O)=O)C=C(F)C=C1 |
| Synonyms | 2-(5-fluoro-2-methylphenyl)-2-oxoacetic acid,
890097-98-0,
ZINC95348004,
NE40021,
|
| Complexity | 227 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.038g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.15g/mol |
| Monoisotopic Mass | 182.038g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number