| CAS Number | 1214346-63-0 |
| Catalog Number | AG00IRFR(AGN-PC-0WAS0N) |
| Chemical Name | 5-Methoxy-2-(trifluoromethyl)benzonitrile |
| IUPAC Name | 5-methoxy-2-(trifluoromethyl)benzonitrile |
| InChI | InChI=1S/C9H6F3NO/c1-14-7-2-3-8(9(10,11)12)6(4-7)5-13/h2-4H,1H3 |
| InChI Key | LRPCNNYGBQRKMQ-UHFFFAOYSA-N |
| MDL Number | MFCD13185686 |
| Molecular Formula | C9H6F3NO |
| Molecular Weight | 201.1452 |
| SMILES | FC(F)(F)C1(=C(C#N)C=C(OC)C=C1) |
| Synonyms | 5-methoxy-2-(trifluoromethyl)benzonitrile,
1214346-63-0,
KS-00001UA9,
MFCD13185686,
ZINC71289194,
AKOS015992337,
MCULE-4965027897,
1Z-0027,
|
| Complexity | 242 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 201.148g/mol |
| Monoisotopic Mass | 201.04g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number