942069-85-4
3-(2-PHENYLETHYNYL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZONITRILE
Name3-(2-PHENYLETHYNYL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZONITRILE
1Identification
【Name】
3-(2-PHENYLETHYNYL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZONITRILE
【CAS】
【MDL】
MFCD12405392
【English Synonyms】
【Formula】
C21 H20 B N O2
【MolWeight】
329.205
【Inchi】
InChI=1S/C21H20BNO2/c1-20(2)21(3,4)25-22(24-20)19-13-17(12-18(14-19)15-23)11-10-16-8-6-5-7-9-16/h5-9,12-14H,1-4H3
【InChIKey】
InChIKey=HMMQXRJSSOIQGD-UHFFFAOYSA-N
【SMILES】
B1(OC(C(O1)(C)C)(C)C)c2cc(cc(c2)C#N)C#Cc3ccccc3
【MOL File】
3-(2-PHENYLETHYNYL)-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:3
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-(2-PHENYLETHYNYL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZONITRILE.cml