| CAS Number | 1211539-36-4 |
| Catalog Number | AG009E8U(AGN-PC-0WCTGY) |
| Chemical Name | Methyl 4-chloro-6-(trifluoromethyl)nicotinate |
| IUPAC Name | methyl 4-chloro-6-(trifluoromethyl)pyridine-3-carboxylate |
| InChI | InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-3-13-6(2-5(4)9)8(10,11)12/h2-3H,1H3 |
| InChI Key | JRWLVIZDSQIWTD-UHFFFAOYSA-N |
| MDL Number | MFCD18258301 |
| Molecular Formula | C8H5ClF3NO2 |
| Molecular Weight | 239.5790 |
| SMILES | COC(=O)C1=CN=C(C=C1Cl)C(F)(F)F |
| Synonyms | 1211539-36-4,
methyl 4-chloro-6-(trifluoromethyl)nicotinate,
Methyl 4-chloro-6-(trifluoromethyl)pyridine-3-carboxylate,
4-Chloro-6-trifluoromethyl-nicotinic acid methyl ester,
MFCD18258301,
ZX-AP001560,
ZINC94986240,
AKOS027358155,
PC51211,
PS-11255,
C-0544,
Methyl 4-chloro-6-(trifluoromethyl) nicotinate,
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| Complexity | 247 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.996g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.578g/mol |
| Monoisotopic Mass | 238.996g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 39.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number