4-ETHOXYPHENYL ISOTHIOCYANATE

The Benzene, 1-ethoxy-4-isothiocyanato-, with the CAS registry number of 3460-49-9, is also known as 4-Ethoxyphenyl isothiocyanate and Phenylisothiocyanate, 4-ethoxy. It belongs to the product category of Phenetole. Its EINECS registry number is 222-410-0. This chemical's molecular formula is C₉H₉NOS and molecular weight is 179.24. What's more, its IUPAC name is 1-Ethoxy-4-isothiocyanatobenzene. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should avoid contact with light.

Physical properties about Benzene, 1-ethoxy-4-isothiocyanato- are: (1)ACD/LogP: 4.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.12; (4)ACD/LogD (pH 7.4): 4.12; (5)ACD/BCF (pH 5.5): 791.17; (6)ACD/BCF (pH 7.4): 791.17; (7)ACD/KOC (pH 5.5): 4132.21; (8)ACD/KOC (pH 7.4): 4132.21; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.68 Å²; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 53.05 cm³; (15)Molar Volume: 167.8 cm³; (16)Polarizability: 21.03×10^-24 cm³; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 1.06 g/cm³; (19)Flash Point: 128.4 °C; (20)Enthalpy of Vaporization: 50.67 kJ/mol; (21)Boiling Point: 288.7 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25 °C; (23)Melting Point: 60-61 °C.

Preparation: this chemical is prepared by reaction of Thiocarbonyl dichloride with 4-Ethoxy-aniline. The reaction needs reagent Triethylamine and solvent Tetrahydrofuran. The reaction time is 12 hours with reaction temperature of 25 °C. The yield is about 99 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 1-(4-Ethoxy-phenyl)-3-pyridin-2-yl-thiourea at microwave irradiation. The reaction temperature is 50 °C. The yield is about 88.2 %.

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

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/c1ccc(OCC)cc1
(2) InChI: InChI=1/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H3
(3) InChIKey: REEKOMRZYJXXNR-UHFFFAOYAZ