11-(3-Dimethylaminopropyl)-11H-Dibenz(b,f)-1,4-Oxathiepin Hydrogen Oxalate Hemihydrate
[CAS# 82387-05-1]

Identification

• Name: 11-(3-Dimethylaminopropyl)-11H-Dibenz(b,f)-1,4-Oxathiepin Hydrogen Oxalate Hemihydrate
• Synonyms: 3-(6H-Benzo[B][1,5]Benzoxathiepin-6-Yl)Propyl-Dimethyl-Ammonium; 2-Hydroxy-2-Oxo-Acetate; 3-(6H-Benzo[B][1,5]Benzoxathiepin-6-Yl)Propyl-Dimethylammonium; 2-Hydroxy-2-Oxoacetate; 3-(6H-Benzo[B][1,5]Benzoxathiepin-6-Yl)Propyl-Dimethyl-Ammonium Bioxalate
• Molecular Formula: C₂₀H₂₃NO₅S
• Molecular Weight: 389.47
• CAS Registry Number: 82387-05-1
• SMILES: C1=CC=CC2=C1C(SC3=C(O2)C=CC=C3)CCC[NH+](C)C.O=C([O-])C(=O)O
• InChI: 1S/C18H21NOS.C2H2O4/c1-19(2)13-7-12-17-14-8-3-4-9-15(14)20-16-10-5-6-11-18(16)21-17;3-1(4)2(5)6/h3-6,8-11,17H,7,12-13H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: UKHVIJHVCLILCS-UHFFFAOYSA-N

Properties

• Boiling point: 398°C at 760 mmHg (Cal.)
• Flash point: 194.5°C (Cal.)