| CAS Number | 1192547-93-5 |
| Catalog Number | AG000P6J(AGN-PC-09O0FR) |
| Chemical Name | 3-Methyl-4-(2-methylthiophenyl)benzoic Acid |
| IUPAC Name | 3-methyl-4-(2-methylsulfanylphenyl)benzoic acid |
| InChI | InChI=1S/C15H14O2S/c1-10-9-11(15(16)17)7-8-12(10)13-5-3-4-6-14(13)18-2/h3-9H,1-2H3,(H,16,17) |
| InChI Key | JMUPUJNJABNZOW-UHFFFAOYSA-N |
| MDL Number | MFCD18320453 |
| Molecular Formula | C15H14O2S |
| Molecular Weight | 258.3355 |
| SMILES | CSc1ccccc1c1ccc(cc1C)C(=O)O |
| Synonyms | 1192547-93-5,
2-Methyl-2'-(methylthio)-[1,1'-biphenyl]-4-carboxylic acid,
SCHEMBL13601591,
3295AA,
ANW-74938,
MFCD18320453,
ZINC65350806,
AJ-115482,
AX8243130,
TC-163683,
B-6592,
[1,1'-Biphenyl]-4-carboxylic acid, 2-methyl-2'-(methylthio)-,
C15H14O2S,
3-METHYL-4-(2-METHYLTHIOPHENYL)BENZOIC ACID,
2-Methyl-2'-(methylthio)-[1,1'-biphenyl]-4-carboxylicacid,
1192-54-7,
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| Complexity | 292 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.335g/mol |
| Monoisotopic Mass | 258.071g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number