ETHYL 2-ISOTHIOCYANATOPROPIONATE

The Propanoic acid,2-isothiocyanato-, ethyl ester is an organic compound with the formula C₆H₉NO₂S. The IUPAC name of this chemical is ethyl 2-isothiocyanatopropanoate. With the CAS registry number 39574-16-8, it is also named as 2-Isothiocyanatopropionic acid ethyl ester. Besides, it should be stored in a closed place at temperature of 0 °C.

Physical properties about Propanoic acid,2-isothiocyanato-, ethyl ester are: (1)ACD/LogP: 1.92; (2)ACD/LogD (pH 5.5): 1.92; (3)ACD/LogD (pH 7.4): 1.92; (4)ACD/BCF (pH 5.5): 16.88; (5)ACD/BCF (pH 7.4): 16.88; (6)ACD/KOC (pH 5.5): 263.12; (7)ACD/KOC (pH 7.4): 263.12; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 70.75 Å²; (11)Index of Refraction: 1.499; (12)Molar Refractivity: 42.44 cm³; (13)Molar Volume: 144.3 cm³; (14)Polarizability: 16.82×10^-24cm³; (15)Surface Tension: 32.3 dyne/cm; (16)Density: 1.1 g/cm³; (17)Flash Point: 85.7 °C; (18)Enthalpy of Vaporization: 45.45 kJ/mol; (19)Boiling Point: 218.2 °C at 760 mmHg; (20)Vapour Pressure: 0.128 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-bromo-propionic acid ethyl ester and thiocyanic acid; potassium salt. This reaction will need reagent 18-crown-6 and solvent benzene. The reaction time is 3 days by heating. The yield is about 45%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(/N=C=S)C
(2)InChI: InChI=1/C6H9NO2S/c1-3-9-6(8)5(2)7-4-10/h5H,3H2,1-2H3
(3)InChIKey: ALJGYASQFZQQJX-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C6H9NO2S/c1-3-9-6(8)5(2)7-4-10/h5H,3H2,1-2H3
(5)Std. InChIKey: ALJGYASQFZQQJX-UHFFFAOYSA-N