| CAS Number | 29786-44-5 |
| Catalog Number | AG00CFB0(AGN-PC-03HG5O) |
| Chemical Name | 1-(4-(Trifluoromethyl)phenyl)cyclobutanecarbonitrile |
| IUPAC Name | 1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile |
| InChI | InChI=1S/C12H10F3N/c13-12(14,15)10-4-2-9(3-5-10)11(8-16)6-1-7-11/h2-5H,1,6-7H2 |
| InChI Key | MFKULHDHOJHBAX-UHFFFAOYSA-N |
| MDL Number | MFCD11036721 |
| Molecular Formula | C12H10F3N |
| Molecular Weight | 225.2097 |
| SMILES | FC(C1=CC=C(C2(C#N)CCC2)C=C1)(F)F |
| Synonyms | 1-(4-(trifluoromethyl)phenyl)cyclobutanecarbonitrile,
29786-44-5,
1-[4-(Trifluoromethyl)phenyl]cyclobutanecarbonitrile,
J-503216,
1-[4-(Trifluoromethyl)phenyl]cyclobutane-1-carbonitrile,
SCHEMBL626219,
KS-00003TMC,
DTXSID10619768,
MFKULHDHOJHBAX-UHFFFAOYSA-N,
MFCD11036721,
ZINC75933914,
AKOS016014825,
RL03028,
SY214311,
TS-03209,
AJ-122116,
AX8252243,
BC6234986,
MFCD11036721 (95%),
EN300-267165,
1-(4-Trifluoromethyl-phenyl)-cyclobutanecarbonitrile,
|
| Complexity | 300 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 225.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.214g/mol |
| Monoisotopic Mass | 225.077g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number