871550-15-1

Name alpha-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-alpha-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-1-ethanol
CAS 871550-15-1
Molecular Formula C15H14FN9O
MDL Number MFCD22666253
Molecular Weight 355.34
MOL File 871550-15-1.mol

Chemical Properties

Melting point  196-198°C
Boiling point  716.2±70.0 °C(Predicted)
density  1.57
storage temp.  Refrigerator
solubility  Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly)
form  Solid
pka 10.92±0.29(Predicted)
color  White to Off-White
Major Application pharmaceutical (small molecule)
InChI InChI=1S/C15H14FN9O/c16-14-3-12(25-11-19-8-22-25)1-2-13(14)15(26,4-23-9-17-6-20-23)5-24-10-18-7-21-24/h1-3,6-11,26H,4-5H2
InChIKey MMBHIHSCHXTGOX-UHFFFAOYSA-N
SMILES C(C1C=CC(N2N=CN=C2)=CC=1F)(O)(CN1N=CN=C1)CN1N=CN=C1

Safety Data

WGK Germany  3
HS Code  2933997500
Storage Class 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
Hazard Classifications Acute Tox. 4 Oral
Aquatic Chronic 3
Lact.
Repr. 1B

Hazard Information

Supplier