| CAS Number | 893734-90-2 |
| Catalog Number | AG007J82(AGN-PC-0WRA0D) |
| Chemical Name | 3-[4-(Trifluoromethyl)phenyl]benzonitrile |
| IUPAC Name | 3-[4-(trifluoromethyl)phenyl]benzonitrile |
| InChI | InChI=1S/C14H8F3N/c15-14(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-18/h1-8H |
| InChI Key | WZGRFIOYNFHFIM-UHFFFAOYSA-N |
| MDL Number | MFCD06802009 |
| Molecular Formula | C14H8F3N |
| Molecular Weight | 247.2152 |
| SMILES | C(F)(C1=CC=C(C=C1)C1C=CC=C(C=1)C#N)(F)F |
| Synonyms | 3-[4-(trifluoromethyl)phenyl]benzonitrile,
893734-90-2,
4'-(Trifluoromethyl)-[1,1'-biphenyl]-3-carbonitrile,
4'-(Trifluoromethyl)[1,1'-biphenyl]-3-carbonitrile,
AC1N57JX,
ACMC-209r03,
CTK8B2609,
DTXSID60400582,
ZINC6321758,
ANW-39265,
MFCD06802009,
AKOS004117458,
TC-128010,
BB 0223031,
V8797,
B-8543,
C14H8F3N,
CID4190696,
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| Complexity | 320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.22g/mol |
| Monoisotopic Mass | 247.061g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number