52279-17-1
5-Bromo-2-methyl-8-nitroisoquinoline-4-methylbenzenesulfonate
Name5-Bromo-2-methyl-8-nitroisoquinoline-4-methylbenzenesulfonate
1Identification
【Name】
5-Bromo-2-methyl-8-nitroisoquinoline-4-methylbenzenesulfonate
【CAS】
【MDL】
【English Synonyms】
【Formula】
C17H17BrN2O5S
【MolWeight】
441.296
【Inchi】
InChI=1S/C10H9BrN2O2.C7H8O3S/c1-12-5-4-7-8(6-12)10(13(14)15)3-2-9(7)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,6H2,1H3;2-5H,1H3,(H,8,9,10)
【InChIKey】
InChIKey=CYBJQUZVLGQWGU-UHFFFAOYSA-N
【SMILES】
CC1=CC=C(C=C1)S(=O)(=O)O.BrC1=C2C=CN(CC2=C(C=C1)[N+](=O)[O-])C
【MOL File】
5-Bromo-2-methyl-8-n….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:0
XLogP3:0.0
Bulk/Fine:
3Material Safety Data Sheet(MSDS)
4CML File
5-Bromo-2-methyl-8-nitroisoquinoline-4-methylbenzenesulfonate.cml