| CAS Number | 1147531-71-2 |
| Catalog Number | AG01BE34 |
| Chemical Name | 4-(1,1,1-Trifluoro-2-methylpropan-2-yl)benzoic acid |
| IUPAC Name | 4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoic acid |
| InChI | InChI=1S/C11H11F3O2/c1-10(2,11(12,13)14)8-5-3-7(4-6-8)9(15)16/h3-6H,1-2H3,(H,15,16) |
| InChI Key | JQQDGCDRCFTWBK-UHFFFAOYSA-N |
| MDL Number | MFCD28063771 |
| Molecular Formula | C11H11F3O2 |
| Molecular Weight | 232.1990 |
| SMILES | CC(C(F)(F)F)(C1=CC=C(C(O)=O)C=C1)C |
| Synonyms | 4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoic acid,
1147531-71-2,
SCHEMBL18130711,
MFCD28063771,
ZINC98095538,
AKOS033636363,
MCULE-5003825067,
NE32703,
AS-43734,
Z1868316892,
|
| Complexity | 263 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.202g/mol |
| Monoisotopic Mass | 232.071g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number