2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL ISOTHIOCYANATE

The 1,4-Benzodioxin,2,3-dihydro-6-isothiocyanato-, with the CAS registry number 141492-50-4, is also known as 3,4-(Ethylenedioxy)phenyl isothiocyanate. It belongs to the product category of Isothiocyanate. This chemical's molecular formula is C₉H₇NO₂S and molecular weight is 193.2224. What's more, both its IUPAC name and systematic name are the same which is 6-Isothiocyanato-2,3-dihydro-1,4-benzodioxine.

Physical properties about this chemical are: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.86; (4)ACD/LogD (pH 7.4): 3.86; (5)ACD/BCF (pH 5.5): 509.73; (6)ACD/BCF (pH 7.4): 509.73; (7)ACD/KOC (pH 5.5): 3016.59; (8)ACD/KOC (pH 7.4): 3016.59; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.91 Å²; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 52.08 cm³; (15)Molar Volume: 146.7 cm³; (16)Polarizability: 20.64×10^-24 cm³; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 152.9 °C; (20)Enthalpy of Vaporization: 54.9 kJ/mol; (21)Boiling Point: 329.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000345 mmHg at 25 °C.

Preparation of 1,4-Benzodioxin,2,3-dihydro-6-isothiocyanato-: this chemical can be prepared by N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-nitrilo-thioacetamide. This reaction needs reagent EtMgBr and solvent Tetrahydrofuran at temperature of 50 °C. The reaction time is 30 mins. The yield is 92%.

When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation, in contact with skin and if swallowed. And it can cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. The last, in case of accident or if you feel unwell, and you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/c1ccc2OCCOc2c1
(2) InChI: InChI=1/C9H7NO2S/c13-6-10-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2
(3) InChIKey: KALNNFRLHRAJNK-UHFFFAOYAJ