181696-35-5

Name Valdecoxib IMpurity D
CAS 181696-35-5
Molecular Formula C16H13NO4S
Molecular Weight 315.34
MOL File 181696-35-5.mol

Chemical Properties

Melting point  >88°C (dec.)
density  1.341±0.06 g/cm3(Predicted)
storage temp.  Sealed in dry,Room Temperature
solubility  Acetone (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form  Solid
pka -0.92±0.50(Predicted)
color  White to Off-White
InChI InChI=1S/C16H13NO4S/c1-11-15(12-7-9-14(10-8-12)22(18,19)20)16(17-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,20)
InChIKey LLWOSCPRJRUVST-UHFFFAOYSA-N
SMILES C1(S(O)(=O)=O)=CC=C(C2=C(C)ON=C2C2=CC=CC=C2)C=C1

Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H302-H315-H319-H335
Precautionary statements  P261-P305+P351+P338

Hazard Information

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