PHENACYL THIOCYANATE

The CAS register number of Phenacyl thiocyanate is 5399-30-4. It also can be called as Thiocyanic acid,2-oxo-2-phenylethyl ester and the systematic name about this chemical is 2-oxo-2-phenylethyl thiocyanate. The molecular formula about this chemical is C₉H₇NOS and molecular weight is 177.22.

Physical properties about Phenacyl thiocyanate are: (1)ACD/LogP: 1.91; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 66.16Ų; (5)Index of Refraction: 1.589; (6)Molar Refractivity: 48.82 cm³; (7)Molar Volume: 144.8 cm³; (8)Polarizability: 19.35x10^-24cm³; (9)Surface Tension: 53.2 dyne/cm; (10)Enthalpy of Vaporization: 57.42 kJ/mol; (11)Boiling Point: 331.5 °C at 760 mmHg; (12)Vapour Pressure: 0.000155 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-phenyl-ethanone and thiocyanic acid; potassium salt at ambient temperature. This reaction will need reagent Br₂ and solvent CH₂Cl₂. The reaction time is 5 hour(s). The yield is about 20%.

Uses of Phenacyl thiocyanate: it can be used to produce 1,4-bis-(4-phenyl-thiazol-2-yl)-πperazine with πperazine heating. This reaction will need reagent acetic acid and solvent acetic acid with reaction time of 2 hours. The yield is about 49%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation or in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. When you are 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(c1ccccc1)CSC#N
(2)InChI: InChI=1/C9H7NOS/c10-7-12-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
(3)InChIKey: DLLVIJACDVJDIP-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H7NOS/c10-7-12-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
(5)Std. InChIKey: DLLVIJACDVJDIP-UHFFFAOYSA-N