| CAS Number | 1261779-40-1 |
| Catalog Number | AG009IML(AGN-PC-0WAOVD) |
| Chemical Name | 2-Chloro-6-(trifluoromethoxy)benzonitrile |
| IUPAC Name | 2-chloro-6-(trifluoromethoxy)benzonitrile |
| InChI | InChI=1S/C8H3ClF3NO/c9-6-2-1-3-7(5(6)4-13)14-8(10,11)12/h1-3H |
| InChI Key | NTRGETPKMRGTRQ-UHFFFAOYSA-N |
| MDL Number | MFCD18393805 |
| Molecular Formula | C8H3ClF3NO |
| Molecular Weight | 221.5637 |
| SMILES | N#CC1=C(OC(F)(F)F)C=CC=C1Cl |
| Synonyms | 2-Chloro-6-(trifluoromethoxy)benzonitrile,
1261779-40-1,
MFCD18393805,
ZINC91252279,
FCH1371047,
AS-36821,
PC302444,
|
| Complexity | 247 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.986g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.563g/mol |
| Monoisotopic Mass | 220.986g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
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