2-FLUOROBENZYL ISOTHIOCYANATE

The Benzene, 1-fluoro-2-(isothiocyanatomethyl)-, with the CAS registry number 64382-80-5, is also known as 2-Fluorobenzyl isothiocyanate. This chemical's molecular formula is C₈H₆FNS and molecular weight is 167.2. What's more, its IUPAC name is 1-Fluoro-2-(isothiocyanatomethyl)benzene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant.

Physical properties about Benzene, 1-fluoro-2-(isothiocyanatomethyl)- are: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.07; (4)ACD/LogD (pH 7.4): 3.07; (5)ACD/BCF (pH 5.5): 126.03; (6)ACD/BCF (pH 7.4): 126.03; (7)ACD/KOC (pH 5.5): 1109.53; (8)ACD/KOC (pH 7.4): 1109.53; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 47.11 cm³; (15)Molar Volume: 148.9 cm³; (16)Polarizability: 18.67×10^-24 cm³; (17)Surface Tension: 33 dyne/cm; (18)Density: 1.12 g/cm³; (19)Flash Point: 101.9 °C; (20)Enthalpy of Vaporization: 46.25 kJ/mol; (21)Boiling Point: 244.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0462 mmHg at 25 °C.

Uses of Benzene, 1-fluoro-2-(isothiocyanatomethyl)-: it is used to produce other chemicals. For example, it is used to produce 1-(2-Fluoro-benzyl)-3-(2-hydroxy-ethyl)-thiourea by heating. The reaction needs solvent CHCl₃. The reaction time is 1 hour. The yield is about 72.2 %.

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: Fc1ccccc1C/N=C=S
(2) InChI: InChI=1/C8H6FNS/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2
(3) InChIKey: HHJNPMOABDDXEL-UHFFFAOYAP