| CAS Number | 1086389-83-4 |
| Catalog Number | AG008WHB(AGN-PC-0WCBY9) |
| Chemical Name | 2-(Chloromethyl)-5-(methylsulphonyl)benzotrifluoride |
| IUPAC Name | 1-(chloromethyl)-4-methylsulfonyl-2-(trifluoromethyl)benzene |
| InChI | InChI=1S/C9H8ClF3O2S/c1-16(14,15)7-3-2-6(5-10)8(4-7)9(11,12)13/h2-4H,5H2,1H3 |
| InChI Key | PLMQGTUDXNINPI-UHFFFAOYSA-N |
| MDL Number | MFCD11046211 |
| Molecular Formula | C9H8ClF3O2S |
| Molecular Weight | 272.6718 |
| SMILES | CS(=O)(=O)C1=CC=C(CCl)C(=C1)C(F)(F)F |
| Synonyms | 1086389-83-4,
1-(Chloromethyl)-4-(methylsulfonyl)-2-(trifluoromethyl)benzene,
2-(Chloromethyl)-5-(methylsulphonyl)benzotrifluoride,
4-METHYLSULFONYL-2-TRIFLUOROMETHYLBENZYL CHLORIDE,
4-(Methylsulfonyl)-2-(trifluoromethyl)benzyl chloride,
DTXSID00679876,
1-(chloromethyl)-4-methanesulfonyl-2-(trifluoromethyl)benzene,
ZX-AP001947,
CL8732,
MFCD11046211,
ZINC19046019,
AB62990,
PC01644,
AJ-70776,
AS-46090,
AB0087490,
AX8227694,
K-0612,
4-Methylsulfonyl-2-(trifluoromethyl)benzyl chloride,
1-(Chloromethyl)-4-(methanesulfonyl)-2-(trifluoromethyl)benzene,
|
| Complexity | 334 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 271.989g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 272.666g/mol |
| Monoisotopic Mass | 271.989g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
| Symbol: |   |
|
Hazard Class
|
8
|
|
Hazard statements
|
H302-H314
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P280-P305+P351+P338-P310
|
|
UN Code
|
UN 1759
|
Certificate of Analysis
Lot Number