| CAS Number | 1261944-34-6 |
| Catalog Number | AG000S85(AGN-PC-0WA6OL) |
| Chemical Name | 2-Fluoro-4-(4-methylthiophenyl)benzoic acid |
| IUPAC Name | 2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid |
| InChI | InChI=1S/C14H11FO2S/c1-18-11-5-2-9(3-6-11)10-4-7-12(14(16)17)13(15)8-10/h2-8H,1H3,(H,16,17) |
| InChI Key | QHLAMQHFOKXKMB-UHFFFAOYSA-N |
| MDL Number | MFCD18320526 |
| Molecular Formula | C14H11FO2S |
| Molecular Weight | 262.2993 |
| SMILES | O=C(O)C1=CC=C(C2=CC=C(SC)C=C2)C=C1F |
| Synonyms | 2-FLUORO-4-(4-METHYLTHIOPHENYL)BENZOIC ACID,
1261944-34-6,
MFCD18320526,
ZINC65350873,
Z9187,
B-6930,
[1,1'-Biphenyl]-4-carboxylic acid, 3-fluoro-4'-(methylthio)-,
C14H11FO2S,
2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid,
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| Complexity | 290 |
| 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 |
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Certificate of Analysis
Lot Number