| CAS Number | 1225041-14-4 |
| Catalog Number | AG01APFN |
| Chemical Name | 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile |
| IUPAC Name | 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile |
| InChI | InChI=1S/C9H3F3N2S/c10-9(11,12)8-14-6-2-1-5(4-13)3-7(6)15-8/h1-3H |
| InChI Key | YJKPNMFSTDCJRV-UHFFFAOYSA-N |
| MDL Number | MFCD22491577 |
| Molecular Formula | C9H3F3N2S |
| Molecular Weight | 228.1937 |
| SMILES | FC(C1SC2=C(C=CC(=C2)C#N)N=1)(F)F |
| Synonyms | 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile,
1225041-14-4,
6-Benzothiazolecarbonitrile, 2-(trifluoromethyl)-,
AKOS033422941,
ZINC238515432,
EN300-234644,
2-(trifluoromethyl)benzo[d]thiazole-6-carbonitrile,
Z1551918022,
|
| Complexity | 296 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.997g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.192g/mol |
| Monoisotopic Mass | 227.997g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 64.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
Lot Number