| CAS Number | 921623-31-6 |
| Catalog Number | AG019EQO(AGN-PC-0WQVOS) |
| Chemical Name | 4-(4,4,4-Trifluorobutoxy)benzoic acid |
| IUPAC Name | 4-(4,4,4-trifluorobutoxy)benzoic acid |
| InChI | InChI=1S/C11H11F3O3/c12-11(13,14)6-1-7-17-9-4-2-8(3-5-9)10(15)16/h2-5H,1,6-7H2,(H,15,16) |
| InChI Key | VXEGPQCVTKBJAN-UHFFFAOYSA-N |
| MDL Number | MFCD25710955 |
| Molecular Formula | C11H11F3O3 |
| Molecular Weight | 248.1984 |
| SMILES | OC(=O)c1ccc(cc1)OCCCC(F)(F)F |
| Synonyms | 4-(4,4,4-trifluorobutoxy)benzoic acid,
921623-31-6,
SCHEMBL679796,
VXEGPQCVTKBJAN-UHFFFAOYSA-N,
MFCD25710955,
AKOS027256042,
ZINC114377980,
TZ000930,
4-(4,4,4-trifluoro-butoxy)-benzoic acid,
BC5090170,
Benzoic acid, 4-(4,4,4-trifluorobutoxy)-,
CS-0035885,
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| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.066g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.201g/mol |
| Monoisotopic Mass | 248.066g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number