4-Fluoro-2-methylphenyl isothiocyanate

The 4-Fluoro-2-methylphenyl isothiocyanate, with the CAS registry number of 52317-97-2, is also known as Benzene, 4-fluoro-1-isothiocyanato-2-methyl-. Its molecular formula is C₈H₆FNS and molecular weight is 167.2. What's more, its IUPAC name is 4-Fluoro-1-isothiocyanato-2-methylbenzene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.

Physical properties about the 4-Fluoro-2-methylphenyl isothiocyanate are: (1)ACD/LogP: 3.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.74; (4)ACD/LogD (pH 7.4): 3.74; (5)ACD/BCF (pH 5.5): 409.69; (6)ACD/BCF (pH 7.4): 409.69; (7)ACD/KOC (pH 5.5): 2579.89; (8)ACD/KOC (pH 7.4): 2579.89; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 46.92 cm³; (15)Molar Volume: 148.1 cm³; (16)Surface Tension: 31 dyne/cm; (17)Density: 1.12 g/cm³; (18)Flash Point: 106.7 °C; (19)Enthalpy of Vaporization: 47.03 kJ/mol; (20)Boiling Point: 252.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0302 mmHg at 25 °C.

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. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(c(\N=C=S)cc1)C
(2) InChI: InChI=1/C8H6FNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
(3) InChIKey: WFIPMZZOAIIOOG-UHFFFAOYAD