| CAS Number | 868286-79-7 |
| Catalog Number | AG00IE82(AGN-PC-0WOJOB) |
| Chemical Name | Dimethyl 5-(trifluoromethyl)benzene-1,3-dicarboxylate |
| IUPAC Name | dimethyl 5-(trifluoromethyl)benzene-1,3-dicarboxylate |
| InChI | InChI=1S/C11H9F3O4/c1-17-9(15)6-3-7(10(16)18-2)5-8(4-6)11(12,13)14/h3-5H,1-2H3 |
| InChI Key | JIIRKRJNBBUTBR-UHFFFAOYSA-N |
| MDL Number | MFCD27578718 |
| Molecular Formula | C4H10N2O3 |
| Molecular Weight | 134.1338 |
| SMILES | COC(=O)c1cc(cc(c1)C(F)(F)F)C(=O)OC |
| Synonyms | 868286-79-7,
dimethyl 5-(trifluoromethyl)isophthalate,
dimethyl 5-(trifluoromethyl)benzene-1,3-dicarboxylate,
SCHEMBL475762,
ZINC97757159,
DA-02258,
10.14272/JIIRKRJNBBUTBR-UHFFFAOYSA-N,
5-(Trifluoromethyl)isophthalic acid dimethyl ester,
doi:10.14272/JIIRKRJNBBUTBR-UHFFFAOYSA-N,
|
| Complexity | 303 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 262.045g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 262.184g/mol |
| Monoisotopic Mass | 262.045g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 52.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number