| CAS Number | 1403666-47-6 |
| Catalog Number | AG001C9Z(AGN-PC-0WR1RK) |
| Chemical Name | 2-Bromo-6-methyl-4-nitrophenyl trifluoromethanesulfonate |
| IUPAC Name | (2-bromo-6-methyl-4-nitrophenyl) trifluoromethanesulfonate |
| InChI | InChI=1S/C8H5BrF3NO5S/c1-4-2-5(13(14)15)3-6(9)7(4)18-19(16,17)8(10,11)12/h2-3H,1H3 |
| InChI Key | XROGYOMSLQRTCV-UHFFFAOYSA-N |
| MDL Number | MFCD27975431 |
| Molecular Formula | C8H5BrF3NO5S |
| Molecular Weight | 364.0932 |
| SMILES | CC1=CC(=CC(Br)=C1OS(=O)(=O)C(F)(F)F)[N+]([O-])=O |
| Synonyms | 1403666-47-6,
2-Bromo-6-methyl-4-nitrophenyl trifluoromethanesulfonate,
2-Bromo-6-methyl-4-nitrophenyl trifluoromethanesulphonate,
SCHEMBL13735316,
XROGYOMSLQRTCV-UHFFFAOYSA-N,
MFCD27975431,
ZINC103631735,
PC52045,
PS-10392,
Methanesulfonic acid, 1,1,1-trifluoro-, 2-bromo-6-methyl-4-nitrophenyl ester,
|
| Complexity | 443 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 362.902g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 364.089g/mol |
| Monoisotopic Mass | 362.902g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 97.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number