4-CHLOROPHENACYL THIOCYANATE

The Thiocyanic acid, 2-(4-chlorophenyl)-2-oxoethyl ester, with the CAS registry number 19339-59-4, is also known as 2-(4-Chlorophenyl)-2-oxoethyl thiocyanate. Its EINECS registry number is 242-972-0. This chemical's molecular formula is C₉H₆ClNOS and molecular weight is 211.67. What's more, its IUPAC name is [2-(4-Chlorophenyl)-2-oxoethyl] thiocyanate.

Physical properties about Thiocyanic acid, 2-(4-chlorophenyl)-2-oxoethyl ester are: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.63; (6)ACD/BCF (pH 7.4): 55.63; (7)ACD/KOC (pH 5.5): 617.91; (8)ACD/KOC (pH 7.4): 617.91; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.16 Å²; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 53.71 cm³; (15)Molar Volume: 156.7 cm³; (16)Polarizability: 21.29×10^-24 cm³; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.35 g/cm³; (19)Flash Point: 184.4 °C; (20)Enthalpy of Vaporization: 62.95 kJ/mol; (21)Boiling Point: 381.3 °C at 760 mmHg; (22)Vapour Pressure: 5.13E-06 mmHg at 25 °C.

Preparation of Thiocyanic acid, 2-(4-chlorophenyl)-2-oxoethyl ester: this chemical is prepared by reaction of 3, 5-Dimethyl-pyrazole-1-carbothioic acid amide with 2-Chloro-1-(4-chloro-phenyl)-ethanone by heating. The reaction needs reagent I₂/KI and solvent Ethanol. The reaction time is 3 hours. The yield is about 70 %.

Uses of Thiocyanic acid, 2-(4-chlorophenyl)-2-oxoethyl ester: it is used to produce other chemicals. For example, it is used to produce 2-p-Chlorobenzoyl-5H-thiadiazolo[2, 3-b]quinazoline-5-one. The reaction needs reagent Sodium acetate and solvent Ethanol. The reaction time is 3.5 hours. The yield is about 78 %.

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: O=C(c1ccc(Cl)cc1)CSC#N
(2) InChI: InChI=1/C9H6ClNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2
(3) InChIKey: JSIQRJQKMVTGJN-UHFFFAOYAM