3-FLUOROBENZYL ISOTHIOCYANATE

The Benzene, 1-fluoro-3-(isothiocyanatomethyl)-, with the CAS registry number 63351-94-0, is also known as 3-Fluorobenzyl isothiocyanate. This chemical's molecular formula is C₈H₆FNS and molecular weight is 167.2. What's more, its IUPAC name is 1-Fluoro-3-(isothiocyanatomethyl)benzene. Besides, this chemical must be kept in cold storage.

Physical properties about Benzene, 1-fluoro-3-(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: 100.1 °C; (20)Enthalpy of Vaporization: 45.95 kJ/mol; (21)Boiling Point: 241.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0543 mmHg at 25 °C.

Preparation of Benzene, 1-fluoro-3-(isothiocyanatomethyl)-: this chemical is prepared by reaction of 3-Fluoro-benzenemethanamine with Carbon disulfide. The reaction needs reagent Dicyclohexylcarbodiimide (DCC) and solvent Diethyl ether. The reaction temperature is -10 - 20 °C. The yield is about 51 %.

Uses of Benzene, 1-fluoro-3-(isothiocyanatomethyl)-: it is used to produce other chemicals. For example, it is used to produce 1-(3-Fluoro-benzyl)-3-(2-hydroxy-ethyl)-thiourea by heating. This reaction needs solvent CHCl₃. The reaction time is 1 hour. The yield is about 39 %.

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: Fc1cc(ccc1)C/N=C=S
(2) InChI: InChI=1/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
(3) InChIKey: CCKNPKNHNFDGND-UHFFFAOYAQ