| CAS Number | 1261974-64-4 |
| Catalog Number | AG000S9W(AGN-PC-0WA8MB) |
| Chemical Name | 3-Fluoro-4-(2-methylthiophenyl)benzoic acid |
| IUPAC Name | 3-fluoro-4-(2-methylsulfanylphenyl)benzoic acid |
| InChI | InChI=1S/C14H11FO2S/c1-18-13-5-3-2-4-11(13)10-7-6-9(14(16)17)8-12(10)15/h2-8H,1H3,(H,16,17) |
| InChI Key | UXVKDWAWWSHTRY-UHFFFAOYSA-N |
| MDL Number | MFCD22123690 |
| Molecular Formula | C12H9FO2S |
| Molecular Weight | 236.2621 |
| SMILES | CSc1ccccc1c1ccc(cc1F)C(=O)O |
| Synonyms | 3-FLUORO-4-(2-METHYLTHIOPHENYL)BENZOIC ACID,
1261974-64-4,
MFCD18320463,
ZINC65350816,
Z9252,
B-6996,
[1,1'-Biphenyl]-4-carboxylic acid, 2-fluoro-2'-(methylthio)-,
C14H11FO2S,
3-fluoro-4-(2-methylthiophen-3-yl)benzoic acid,
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| Complexity | 298 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 262.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 262.298g/mol |
| Monoisotopic Mass | 262.046g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number