(E)-6,7-DIHYDROBENZO[B]THIOPHEN-4(5H)-ONE OXIME

The 6,7-Dihydrobenzo[b]thiophen-4(5H)-oneoxime, with the CAS registry number 19995-19-8, is also known as Benzo(b)thiophen-4(5H)-one, 6,7-dihydro-, oxime. This chemical's molecular formula is C₈H₉NOS and molecular weight is 167.23. Its IUPAC name is called (NZ)-N-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine.

Physical properties of 6,7-Dihydrobenzo[b]thiophen-4(5H)-oneoxime: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.19; (6)ACD/BCF (pH 7.4): 18.19; (7)ACD/KOC (pH 5.5): 277.64; (8)ACD/KOC (pH 7.4): 277.61; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.688; (13)Molar Refractivity: 46.02 cm³; (14)Molar Volume: 120.6 cm³; (15)Surface Tension: 54.9 dyne/cm; (16)Density: 1.38 g/cm³; (17)Flash Point: 155.4 °C; (18)Enthalpy of Vaporization: 60.83 kJ/mol; (19)Boiling Point: 333.4 °C at 760 mmHg; (20)Vapour Pressure: 5.42E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 6,7-dihydro-5H-benzo[b]thiophen-4-one. This reaction will need reagent sodium acetate, hydroxylammonium chloride and solvent ethanol, H₂O. The reaction time is 3 hours.

Uses of 6,7-Dihydrobenzo[b]thiophen-4(5H)-oneoxime: it can be used to produce 5,6,7,8-tetrahydro-4H-thieno[3,2-b]azepine at temperature of 0 °C. This reaction will need reagent diisobutylaluminum hydride with reaction time of 2 hours. The yield is about 83%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CC2=C(C=CS2)C(=NO)C1
(2)Isomeric SMILES: C1CC2=C(C=CS2)/C(=N\O)/C1
(3)InChI: InChI=1S/C8H9NOS/c10-9-7-2-1-3-8-6(7)4-5-11-8/h4-5,10H,1-3H2/b9-7-
(4)InChIKey: JMHKHQOLEYGCNT-CLFYSBASSA-N

The toxicity data is as follows: