| CAS Number | 1040013-63-5 |
| Catalog Number | AG0093FS |
| Chemical Name | 4-Chloro-8-(trifluoromethoxy)quinoline-3-carboxylic acid ethyl ester |
| IUPAC Name | ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate |
| InChI | InChI=1S/C13H9ClF3NO3/c1-2-20-12(19)8-6-18-11-7(10(8)14)4-3-5-9(11)21-13(15,16)17/h3-6H,2H2,1H3 |
| InChI Key | XDUCCTPHMSLSKV-UHFFFAOYSA-N |
| MDL Number | MFCD13366286 |
| Molecular Formula | C13H9ClF3NO3 |
| Molecular Weight | 319.6637 |
| SMILES | CCOC(=O)c1cnc2c(c1Cl)cccc2OC(F)(F)F |
| Synonyms | 1040013-63-5,
4-Chloro-8-(trifluoromethoxy)quinoline-3-carboxylic acid ethyl ester,
SCHEMBL2017495,
DTXSID30651943,
ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate,
XDUCCTPHMSLSKV-UHFFFAOYSA-N,
MFCD13366286,
ZINC21012412,
AKOS009167133,
PC404611,
T6126,
4-Chloro-8-trifluoromethoxy-quinoline-3-carboxylic acid ethyl ester,
|
| Complexity | 380 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 319.022g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 319.664g/mol |
| Monoisotopic Mass | 319.022g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 48.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
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Certificate of Analysis
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