| CAS Number | 773134-94-4 |
| Catalog Number | AG01FBF2(AGN-PC-3H49IO) |
| Chemical Name | 2-Fluoro-5-trifluoromethylbenzoic acid ethyl ester |
| IUPAC Name | ethyl 2-fluoro-5-(trifluoromethyl)benzoate |
| InChI | InChI=1S/C10H8F4O2/c1-2-16-9(15)7-5-6(10(12,13)14)3-4-8(7)11/h3-5H,2H2,1H3 |
| InChI Key | UPCKWFBEEKNVIC-UHFFFAOYSA-N |
| MDL Number | MFCD06204412 |
| Molecular Formula | C10H8F4O2 |
| Molecular Weight | 236.1629 |
| SMILES | C1(=C(F)C=CC(=C1)C(F)(F)F)C(OCC)=O |
| Synonyms | ethyl 2-fluoro-5-(trifluoromethyl)benzoate,
773134-94-4,
UPCKWFBEEKNVIC-UHFFFAOYSA-N,
SCHEMBL987643,
ZINC44200372,
AKOS017559892,
FT-0724704,
2-Fluoro-5-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