3313-27-7

Name TRANS-THIOTHIXENE
CAS 3313-27-7
Molecular Formula C23H29N3O2S2
MDL Number MFCD00599591
Molecular Weight 443.63
MOL File 3313-27-7.mol
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Chemical Properties

Melting point  138-142°C
Boiling point  599.0±60.0 °C(Predicted)
density  1.269±0.06 g/cm3(Predicted)
storage temp.  Refrigerator
solubility  Chloroform (Slightly), DMSO (Slightly, Heated), Ethyl Acetate (Slightly)
form  Solid
pka 7.62±0.10(Predicted)
color  White to Off-White
Major Application pharmaceutical (small molecule)
InChI 1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
InChIKey GFBKORZTTCHDGY-UWVJOHFNSA-N
SMILES [S](=O)(=O)(N(C)C)c1cc2c(cc1)Sc3c(cccc3)\C\2=C\CCN4CCN(CC4)C

Safety Data

WGK Germany  WGK 3
HS Code  2935904000
Storage Class 11 - Combustible Solids
Hazard Classifications STOT SE 3

Hazard Information

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