| CAS Number | 89765-40-2 |
| Catalog Number | AG00IFTG(AGN-PC-0VPK78) |
| Chemical Name | Benzeneacetonitrile, a,a-dimethyl-3-(trifluoromethyl)- |
| IUPAC Name | 2-methyl-2-[3-(trifluoromethyl)phenyl]propanenitrile |
| InChI | InChI=1S/C11H10F3N/c1-10(2,7-15)8-4-3-5-9(6-8)11(12,13)14/h3-6H,1-2H3 |
| InChI Key | QFRVMNGNTXGJKL-UHFFFAOYSA-N |
| MDL Number | MFCD11036612 |
| Molecular Formula | C11H10F3N |
| Molecular Weight | 213.1990 |
| SMILES | CC(C1=CC(C(F)(F)F)=CC=C1)(C#N)C |
| Synonyms | 89765-40-2,
2-methyl-2-(3-(trifluoromethyl)phenyl)propanenitrile,
2-methyl-2-[3-(trifluoromethyl)phenyl]propanenitrile,
SCHEMBL1625398,
Benzeneacetonitrile, alpha,alpha-dimethyl-3-(trifluoromethyl)-,
MFCD11036612,
ZINC37934414,
AKOS010214368,
EN300-224976,
Benzeneacetonitrile, a,a-dimethyl-3-(trifluoromethyl)-,
Z2217052373,
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| Complexity | 271 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 213.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 213.203g/mol |
| Monoisotopic Mass | 213.077g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number