| CAS Number | 1075243-52-5 |
| Catalog Number | AG009797 |
| Chemical Name | 5-Chloro-2-(2,2,2-trifluoroethoxy)benzoic acid |
| IUPAC Name | 5-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid |
| InChI | InChI=1S/C9H6ClF3O3/c10-5-1-2-7(6(3-5)8(14)15)16-4-9(11,12)13/h1-3H,4H2,(H,14,15) |
| InChI Key | QGMJKMPOLTZCNU-UHFFFAOYSA-N |
| MDL Number | MFCD11180627 |
| Molecular Formula | C9H6ClF3O3 |
| Molecular Weight | 254.5903 |
| SMILES | OC(C1=C(OCC(F)(F)F)C=CC(Cl)=C1)=O |
| Synonyms | 5-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid,
1075243-52-5,
SCHEMBL985659,
QGMJKMPOLTZCNU-UHFFFAOYSA-N,
ZINC33425832,
AKOS009311236,
MCULE-5905550687,
NE61146,
5-Chloro-2-(2,2,2-trifluoro-ethoxy)-benzoic acid,
A1-07855,
Z1696844427,
|
| Complexity | 257 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.996g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.589g/mol |
| Monoisotopic Mass | 253.996g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number