| CAS Number | 1261964-62-8 |
| Catalog Number | AG000S9C(AGN-PC-09O0FS) |
| Chemical Name | 3-Methyl-4-(4-methylthiophenyl)benzoic Acid |
| IUPAC Name | 3-methyl-4-(4-methylsulfanylphenyl)benzoic acid |
| InChI | InChI=1S/C15H14O2S/c1-10-9-12(15(16)17)5-8-14(10)11-3-6-13(18-2)7-4-11/h3-9H,1-2H3,(H,16,17) |
| InChI Key | HBKOVFPUJPLUEW-UHFFFAOYSA-N |
| MDL Number | MFCD18320515 |
| Molecular Formula | C15H14O2S |
| Molecular Weight | 258.3355 |
| SMILES | CSc1ccc(cc1)c1ccc(cc1C)C(=O)O |
| Synonyms | 1261964-62-8,
2-Methyl-4'-(methylthio)-[1,1'-biphenyl]-4-carboxylic acid,
5138AA,
ANW-74937,
MFCD18320515,
ZINC65350862,
AKOS016008312,
AJ-115483,
AX8243131,
TC-163682,
B-6974,
[1,1'-Biphenyl]-4-carboxylic acid, 2-methyl-4'-(methylthio)-,
C15H14O2S,
3-METHYL-4-(4-METHYLTHIOPHENYL)BENZOIC ACID,
3-methyl-4-(4-methylsulfanylphenyl)benzoic acid,
2-Methyl-4'-(methylthio)-[1,1'-biphenyl]-4-carboxylicacid,
|
| Complexity | 284 |
| 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
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number