| CAS Number | 67515-63-3 |
| Catalog Number | AG00FGNK(AGN-PC-03YIX2) |
| Chemical Name | Benzoic acid, 4-fluoro-3-(trifluoromethyl)-, ethyl ester |
| IUPAC Name | ethyl 4-fluoro-3-(trifluoromethyl)benzoate |
| InChI | InChI=1S/C10H8F4O2/c1-2-16-9(15)6-3-4-8(11)7(5-6)10(12,13)14/h3-5H,2H2,1H3 |
| InChI Key | RLNAFSBTKPNVIX-UHFFFAOYSA-N |
| MDL Number | MFCD06204415 |
| Molecular Formula | C10H8F4O2 |
| Molecular Weight | 236.1629 |
| SMILES | FC1=C(C=C(C(=O)OCC)C=C1)C(F)(F)F |
| Synonyms | 67515-63-3,
ethyl 4-fluoro-3-(trifluoromethyl)benzoate,
4-Fluoro-3-trifluoromethylbenzoic acid ethyl ester,
Benzoic acid, 4-fluoro-3-(trifluoromethyl)-, ethyl ester,
SCHEMBL2543756,
RLNAFSBTKPNVIX-UHFFFAOYSA-N,
ZINC43566788,
AKOS010977366,
FT-0713535,
TL80090204,
4-Fluoro-3-trifluoromethylbenzoic acid, ethyl ester,
|
| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.166g/mol |
| Monoisotopic Mass | 236.046g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number