| CAS Number | 1820740-28-0 |
| Catalog Number | AG01FGH2(AGN-PC-3H4AK9) |
| Chemical Name | 5-Bromo-4-(trifluoromethyl)isatoic anhydride |
| IUPAC Name | 6-bromo-7-(trifluoromethyl)-1H-3,1-benzoxazine-2,4-dione |
| InChI | InChI=1S/C9H3BrF3NO3/c10-5-1-3-6(2-4(5)9(11,12)13)14-8(16)17-7(3)15/h1-2H,(H,14,16) |
| InChI Key | WMWMZNVTAJYSQV-UHFFFAOYSA-N |
| MDL Number | MFCD28103324 |
| Molecular Formula | C9H3BrF3NO3 |
| Molecular Weight | 310.0242 |
| SMILES | O=c1[nH]c2cc(c(cc2c(=O)o1)Br)C(F)(F)F |
| Synonyms | 5-Bromo-4-(trifluoromethyl)isatoic anhydride,
1820740-28-0,
MFCD28103324,
ZINC98210505,
PC500605,
PS-10613,
|
| Complexity | 360 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 308.925g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 310.026g/mol |
| Monoisotopic Mass | 308.925g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 55.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number