108605-62-5

Name A77 1726
CAS 108605-62-5
EINECS(EC#) 1308068-626-2
Molecular Formula C12H9F3N2O2
MDL Number MFCD00910058
Molecular Weight 270.21
MOL File 108605-62-5.mol

Chemical Properties

Appearance White Solid
Melting point  229-232°C
Boiling point  410.8±45.0 °C(Predicted)
density  1.424±0.06 g/cm3(Predicted)
storage temp.  +2C to +8C
solubility  Soluble in DMSO (up to 30 mg/ml), or in Ethanol (up to 5 mg/ml with warming).
form  neat
pka 5.20±0.50(Predicted)
color  White
Stability: Stable for 2 years from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20° for up to 3 months.
Major Application pharmaceutical
InChI 1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
InChIKey UTNUDOFZCWSZMS-YFHOEESVSA-N
SMILES O=C(/C(C#N)=C(O)/C)NC1=CC=C(C(F)(F)F)C=C1

Safety Data

Hazard Codes  Xn
Risk Statements 
WGK Germany  WGK 3
HS Code  2926900005
Storage Class 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
Hazard Classifications Acute Tox. 3 Oral
Toxicity
mouse,LD50,intraperitoneal,100mg/kg (100mg/kg),United States Patent Document. Vol. #5494911,

Hazard Information

Supplier