| CAS Number | 1823553-64-5 |
| Catalog Number | AG01DZ27 |
| Chemical Name | 7-BROMO-2,3-DIHYDRO-4H-1,3-BENZOTHIAZIN-4-ONE 1,1-DIOXIDE |
| IUPAC Name | 7-bromo-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one |
| InChI | InChI=1S/C8H6BrNO3S/c9-5-1-2-6-7(3-5)14(12,13)4-10-8(6)11/h1-3H,4H2,(H,10,11) |
| InChI Key | JXXRRXKMTXVLER-UHFFFAOYSA-N |
| MDL Number | MFCD28140767 |
| Molecular Formula | C8H6BrNO3S |
| Molecular Weight | 276.1071 |
| SMILES | O=C1NCS(=O)(=O)C2=CC(Br)=CC=C12 |
| Synonyms | 7-BROMO-2,3-DIHYDRO-4H-1,3-BENZOTHIAZIN-4-ONE 1,1-DIOXIDE,
1823553-64-5,
ZINC217757238,
|
| Complexity | 348 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.925g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 276.104g/mol |
| Monoisotopic Mass | 274.925g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 71.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number