4,4'-(4H-1,2,4-Triazol-4-ylmethylene)bis benzonitrile Structure

4,4'-(4H-1,2,4-Triazol-4-ylmethylene)bis benzonitrile

Chemical Properties

Melting point 239-243 °C
Boiling point 563.5±60.0 °C(Predicted)
Density  1.21±0.1 g/cm3(Predicted)
storage temp.  2-8°C
solubility  Chloroform (Slightly, Heated), Methanol (Slightly)
form  Solid
pka 2.48±0.10(Predicted)
color  Off-White to Pale Yellow
Major Application pharmaceutical (small molecule)
InChI 1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-11-20-21-12-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
InChIKey BCTXUGAAOFIJGX-UHFFFAOYSA-N
SMILES [n]3(cnnc3)C(c2ccc(cc2)C#N)c1ccc(cc1)C#N
FDA UNII 7VSW8QP34K
UNSPSC Code 41116107
NACRES NA.24

Safety

Symbol(GHS) Health Hazard (GHS08)
Signal wordWarning
Hazard statements H361fd-H373
Precautionary statements P202-P260-P280-P308+P313-P405-P501
WGK Germany  WGK 3
HS Code  2933998350
Storage Class 11 - Combustible Solids
Hazard Classifications Repr. 2
STOT RE 2

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