| CAS Number | 258346-70-2 |
| Catalog Number | AG019XDF |
| Chemical Name | 1-[4-(Trifluoromethyl)phenyl]pentane-1,3-dione |
| IUPAC Name | 1-[4-(trifluoromethyl)phenyl]pentane-1,3-dione |
| InChI | InChI=1S/C12H11F3O2/c1-2-10(16)7-11(17)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3 |
| InChI Key | OECHMKNVOJAWBH-UHFFFAOYSA-N |
| MDL Number | MFCD11185172 |
| Molecular Formula | C12H11F3O2 |
| Molecular Weight | 244.2097 |
| SMILES | CCC(CC(C1=CC=C(C(F)(F)F)C=C1)=O)=O |
| Synonyms | 1-[4-(trifluoromethyl)phenyl]pentane-1,3-dione,
258346-70-2,
AC1Q2RON,
SCHEMBL6602154,
CTK6C6588,
ZINC20375769,
AKOS008119027,
MCULE-7468139205,
NE44232,
EN300-54715,
Z823291786,
|
| Complexity | 289 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.213g/mol |
| Monoisotopic Mass | 244.071g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 34.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number