Ethanone,1-(4-isothiocyanatophenyl)- (2131-57-9)

The 4-Acetylphenyl isothiocyanate with the cas number 2131-57-9, is also called 1-(4-isothiocyanatophenyl)ethanone. The properties of the chemical are: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 61.52 Å²; (7)Index of Refraction: 1.576; (8)Molar Refractivity: 52.51 cm³; (9)Molar Volume: 158.6 cm³; (10)Polarizability: 20.81×10^-24cm³; (11)Surface Tension: 37.9 dyne/cm; (12)Enthalpy of Vaporization: 56.12 kJ/mol; (13)Vapour Pressure: 0.000335 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:(1)Harmful by inhalation, in contact with skin and if swallowed; (2)Irritating to eyes, respiratory system and skin; (3)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (4)Wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N\c1ccc(cc1)C(=O)C
(2)InChI: InChI=1/C9H7NOS/c1-7(11)8-2-4-9(5-3-8)10-6-12/h2-5H,1H3