91397-03-4
4-ISOTHIOCYANATO-1,5-DIMETHYL-2-PHENYL-1,2-DIHYDRO-PYRAZOL-3-ONE
Name4-ISOTHIOCYANATO-1,5-DIMETHYL-2-PHENYL-1,2-DIHYDRO-PYRAZOL-3-ONE
1Identification
【Name】
4-ISOTHIOCYANATO-1,5-DIMETHYL-2-PHENYL-1,2-DIHYDRO-PYRAZOL-3-ONE
【CAS】
【MDL】
MFCD03147327
【English Synonyms】
【Formula】
C12 H11 N3 O S
【MolWeight】
245.305
【Inchi】
InChI=1S/C12H11N3OS/c1-9-11(13-8-17)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3
【InChIKey】
InChIKey=GJYUDKCCGFCEBA-UHFFFAOYSA-N
【SMILES】
Cc1c(c(=O)n(n1C)c2ccccc2)N=C=S
【MOL File】
4-ISOTHIOCYANATO-1,5….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:4
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-ISOTHIOCYANATO-1,5-DIMETHYL-2-PHENYL-1,2-DIHYDRO-PYRAZOL-3-ONE.cml