| CAS Number | 1261944-08-4 |
| Catalog Number | AG000S86(AGN-PC-0WA6E4) |
| Chemical Name | 2-Chloro-4-(3-methylthiophenyl)benzoic Acid |
| IUPAC Name | 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid |
| InChI | InChI=1S/C14H11ClO2S/c1-18-11-4-2-3-9(7-11)10-5-6-12(14(16)17)13(15)8-10/h2-8H,1H3,(H,16,17) |
| InChI Key | GTMNOIXXPJLALF-UHFFFAOYSA-N |
| MDL Number | MFCD18320505 |
| Molecular Formula | C14H11ClO2S |
| Molecular Weight | 278.7539 |
| SMILES | CSc1cccc(c1)c1ccc(c(c1)Cl)C(=O)O |
| Synonyms | 2-CHLORO-4-(3-METHYLTHIOPHENYL)BENZOIC ACID,
1261944-08-4,
MFCD18320505,
ZINC65350855,
AKOS026672628,
B-6929,
[1,1'-Biphenyl]-4-carboxylic acid, 3-chloro-3'-(methylthio)-,
2-chloro-4-(3-methylthiophen-2-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 | 278.017g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.75g/mol |
| Monoisotopic Mass | 278.017g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
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Certificate of Analysis
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