| CAS Number | 1439896-97-5 |
| Catalog Number | AG01AV44 |
| Chemical Name | α,α-Dimethyl-4-(Trifluoromethyl)Benzenepropanoic Acid |
| IUPAC Name | 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid |
| InChI | InChI=1S/C12H13F3O2/c1-11(2,10(16)17)7-8-3-5-9(6-4-8)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,17) |
| InChI Key | HYFCGUVKJAVDBU-UHFFFAOYSA-N |
| MDL Number | MFCD17525708 |
| Molecular Formula | C12H13F3O2 |
| Molecular Weight | 246.2256 |
| SMILES | CC(C(=O)O)(CC1=CC=C(C=C1)C(F)(F)F)C |
| Synonyms | 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid,
1439896-97-5,
2,2-Dimethyl-3-(4-(trifluoromethyl)phenyl)propanoic acid,
SCHEMBL15658852,
HYFCGUVKJAVDBU-UHFFFAOYSA-N,
ZINC54631556,
AKOS012031709,
KS-7964,
MCULE-7382491867,
NE36755,
Z1801307844,
|
| Complexity | 276 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246.087g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.229g/mol |
| Monoisotopic Mass | 246.087g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number