864685-30-3
METHYL 5-CYANO-2-(DIMETHOXYMETHYL)-6-(2,2,2-TRIFLUOROETHYLTHIO)NICOTINATE
NameMETHYL 5-CYANO-2-(DIMETHOXYMETHYL)-6-(2,2,2-TRIFLUOROETHYLTHIO)NICOTINATE
FormulaC13 H13 F3 N2 O4 S
1Identification
【Name】
METHYL 5-CYANO-2-(DIMETHOXYMETHYL)-6-(2,2,2-TRIFLUOROETHYLTHIO)NICOTINATE
【CAS】
【MDL】
MFCD08706186
【English Synonyms】
【Formula】
C13 H13 F3 N2 O4 S
【MolWeight】
350.316
【Inchi】
InChI=1S/C13H13F3N2O4S/c1-20-11(19)8-4-7(5-17)10(23-6-13(14,15)16)18-9(8)12(21-2)22-3/h4,12H,6H2,1-3H3
【InChIKey】
InChIKey=RJCBCUXDGVWEMA-UHFFFAOYSA-N
【SMILES】
COC(c1c(cc(c(n1)SCC(F)(F)F)C#N)C(=O)OC)OC
【MOL File】
METHYL 5-CYANO-2-(DI….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:6
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
METHYL 5-CYANO-2-(DIMETHOXYMETHYL)-6-(2,2,2-TRIFLUOROETHYLTHIO)NICOTINATE.cml