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EQUILIN Structure

EQUILIN

Chemical Properties

Melting point 238-240 °C(lit.)
alpha  D25 +308° (c = 2 in dioxane); D25 +325° (c = 2 in alc)
Boiling point 351.51°C (rough estimate)
Density  1.1096 (rough estimate)
refractive index  1.4800 (estimate)
Flash point 9℃
storage temp.  Refrigerator
solubility  Chloroform (Slightly), Dioxane (Slightly, Heated, Sonicated), DMSO (Slightly, Sonicated)
form  Solid
pka pKa 10.26±0.04(H2O t=23±2) (Uncertain)
color  White to off-white
optical activity +28725 (1% in dioxane)
Water Solubility  1.4mg/L(25 ºC)
Merck  13,3672
BRN  2624302
Major Application pharmaceutical (small molecule)
InChI 1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
InChIKey WKRLQDKEXYKHJB-HFTRVMKXSA-N
SMILES C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O
EPA Substance Registry System Equilin (474-86-2)

Safety Information

Hazard Codes  Xn,T,F
Risk Statements  40-62-63-39/23/24/25-23/24/25-11
Safety Statements  36/37-45-16-7
RIDADR  UN1230 - class 3 - PG 2 - Methanol, solution
WGK Germany  3
RTECS  KG6650000
HS Code  2937230000
Storage Class 11 - Combustible Solids
Hazard Classifications Carc. 2
Lact.
Repr. 2

MSDS

Usage And Synthesis

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