852388-81-9
([3-CYANO-6-OXO-4-(TRIFLUOROMETHYL)-1,6-DIHYDROPYRIDIN-2-YL]THIO)ACETIC ACID
Name([3-CYANO-6-OXO-4-(TRIFLUOROMETHYL)-1,6-DIHYDROPYRIDIN-2-YL]THIO)ACETIC ACID
1Identification
【Name】
([3-CYANO-6-OXO-4-(TRIFLUOROMETHYL)-1,6-DIHYDROPYRIDIN-2-YL]THIO)ACETIC ACID
【CAS】
【MDL】
MFCD06655429
【English Synonyms】
【Formula】
C9 H5 F3 N2 O3 S
【MolWeight】
278.21
【Inchi】
InChI=1S/C9H5F3N2O3S/c10-9(11,12)5-1-6(15)14-8(4(5)2-13)18-3-7(16)17/h1H,3H2,(H,14,15)(H,16,17)
【InChIKey】
InChIKey=BCKNFHHFPMZJJF-UHFFFAOYSA-N
【SMILES】
c1c(c(c([nH]c1=O)SCC(=O)O)C#N)C(F)(F)F
【MOL File】
([3-CYANO-6-OXO-4-(T….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:5
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
([3-CYANO-6-OXO-4-(TRIFLUOROMETHYL)-1,6-DIHYDROPYRIDIN-2-YL]THIO)ACETIC ACID.cml