| CAS Number | 583880-95-9 |
| Catalog Number | AG01FS60(AGN-PC-0CU2UA) |
| Chemical Name | Benzeneacetic acid, 2-carboxy-4-fluoro- |
| IUPAC Name | 2-(carboxymethyl)-5-fluorobenzoic acid |
| InChI | InChI=1S/C9H7FO4/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4H,3H2,(H,11,12)(H,13,14) |
| InChI Key | FXXMBGNOEIFPTJ-UHFFFAOYSA-N |
| MDL Number | MFCD19370105 |
| Molecular Formula | C9H7FO4 |
| Molecular Weight | 198.1479 |
| SMILES | OC(=O)Cc1ccc(cc1C(=O)O)F |
| Synonyms | 2-(carboxymethyl)-5-fluorobenzoic acid,
583880-95-9,
SCHEMBL1021069,
AK335825,
|
| Complexity | 241 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.032837g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.15g/mol |
| Monoisotopic Mass | 198.032837g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 74.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
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Certificate of Analysis
Lot Number