| CAS Number | 1000339-68-3 |
| Catalog Number | AG0094A5(AGN-PC-0WNL7K) |
| Chemical Name | 2-Chloro-1-methanesulfonyl-4-(trifluoromethyl)benzene |
| IUPAC Name | 2-chloro-1-methylsulfonyl-4-(trifluoromethyl)benzene |
| InChI | InChI=1S/C8H6ClF3O2S/c1-15(13,14)7-3-2-5(4-6(7)9)8(10,11)12/h2-4H,1H3 |
| InChI Key | ZNAYXQXSMUXTSB-UHFFFAOYSA-N |
| MDL Number | MFCD09264544 |
| Molecular Formula | C8H6ClF3O2S |
| Molecular Weight | 258.6452 |
| SMILES | Clc1cc(ccc1S(=O)(=O)C)C(F)(F)F |
| Synonyms | 1000339-68-3,
3-Chloro-4-methylsulfonylbenzotrifluoride,
2-chloro-1-methanesulfonyl-4-(trifluoromethyl)benzene,
3-chloro-4-(methylsulphonyl)benzotrifluoride,
SCHEMBL16770865,
CTK8E8238,
ZX-AP009135,
MFCD09264544,
PC7481,
SBB102071,
ZINC15443565,
AKOS026672369,
TR-048515,
Z6221,
2-chloro-1-(methylsulfonyl)-4-(trifluoromethyl)benzene,
C8H6ClF3O2S,
|
| Complexity | 320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.973g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.639g/mol |
| Monoisotopic Mass | 257.973g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number