| CAS Number | 72985-50-3 |
| Catalog Number | AG01BIDW(AGN-PC-0NJJ4V) |
| Chemical Name | 8-(trifluoromethyl)-1H-3,1-benzoxazine-2,4-dione |
| IUPAC Name | 8-(trifluoromethyl)-1H-3,1-benzoxazine-2,4-dione |
| InChI | InChI=1S/C9H4F3NO3/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)16-7(4)14/h1-3H,(H,13,15) |
| InChI Key | FWLOMSMDWVUGDL-UHFFFAOYSA-N |
| MDL Number | MFCD18251388 |
| Molecular Formula | C9H4F3NO3 |
| Molecular Weight | 231.1282 |
| SMILES | FC(C1=CC=CC2=C1NC(OC2=O)=O)(F)F |
| Synonyms | 3-(Trifluoromethyl)isatoic anhydride,
72985-50-3,
8-(trifluoromethyl)-1H-benzo[d][1,3]oxazine-2,4-dione,
ZX-RL003634,
MFCD18251388,
ZINC62821933,
AKOS012410244,
PC500017,
PS-10614,
BC4463703,
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| Complexity | 329 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.13g/mol |
| Monoisotopic Mass | 231.014g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 55.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number