| CAS Number | 773134-81-9 |
| Catalog Number | AG01FBF1(AGN-PC-3H49IN) |
| Chemical Name | Ethyl 4-chloro-3-(trifluoromethyl)benzoate |
| IUPAC Name | ethyl 4-chloro-3-(trifluoromethyl)benzoate |
| InChI | InChI=1S/C10H8ClF3O2/c1-2-16-9(15)6-3-4-8(11)7(5-6)10(12,13)14/h3-5H,2H2,1H3 |
| InChI Key | JGRYXJCSMVVDHR-UHFFFAOYSA-N |
| MDL Number | MFCD06204386 |
| Molecular Formula | C10H8ClF3O2 |
| Molecular Weight | 252.6175 |
| SMILES | c1(c(ccc(c1)C(=O)OCC)Cl)C(F)(F)F |
| Synonyms | ethyl 4-chloro-3-(trifluoromethyl)benzoate,
773134-81-9,
SCHEMBL403261,
Benzoic acid, 4-chloro-3-(trifluoromethyl)-, ethyl ester,
JGRYXJCSMVVDHR-UHFFFAOYSA-N,
ethyl 4-chloro-3-trifluoromethylbenzoate,
|
| Complexity | 255 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.016492g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.62g/mol |
| Monoisotopic Mass | 252.016492g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number