| CAS Number | 145963-48-0 |
| Catalog Number | AG001DJS(AGN-PC-0KKO6H) |
| Chemical Name | 1-(Methylsulfonyl)-4-(trifluoromethyl)benzene |
| IUPAC Name | 1-methylsulfonyl-4-(trifluoromethyl)benzene |
| InChI | InChI=1S/C8H7F3O2S/c1-14(12,13)7-4-2-6(3-5-7)8(9,10)11/h2-5H,1H3 |
| InChI Key | JKBCENKBTQPCCH-UHFFFAOYSA-N |
| MDL Number | MFCD03789180 |
| Molecular Formula | C8H7F3O2S |
| Molecular Weight | 224.2002 |
| SMILES | FC(c1ccc(cc1)S(=O)(=O)C)(F)F |
| Synonyms | 4-trifluoromethylphenylmethylsulfone,
145963-48-0,
4-(Trifluoromethyl)phenyl methyl sulfone,
Benzene, 1-(methylsulfonyl)-4-(trifluoromethyl)-,
1-methylsulfonyl-4-(trifluoromethyl)benzene,
ACMC-20n4p1,
AC1MC3F8,
SCHEMBL863126,
CHEMBL4083313,
CTK0E9431,
KS-00003KFQ,
DTXSID30375339,
ZINC2511098,
AKOS026672007,
FS-1598,
Methyl[4-(trifluoromethyl)phenyl] sulfone,
1-methanesulfonyl-4-(trifluoromethyl)benzene,
J-008174,
CID2760763,
|
| Complexity | 281 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.012g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 224.197g/mol |
| Monoisotopic Mass | 224.012g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number