PENTAFLUOROPHENYL ISOTHIOCYANATE

The Benzene,1,2,3,4,5-pentafluoro-6-isothiocyanato- is an organic compound with the formula C₇F₅NS. The IUPAC name of this chemical is 1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene. With the CAS registry number 35923-79-6, it is also named as Pentafluorophenylisothiocyanate. The product's categories are Phenyl Isocyanate & Phenyl Isothiocyanate. Besides, it should be stored in a closed cool and dry place.

Physical properties about Benzene,1,2,3,4,5-pentafluoro-6-isothiocyanato- are: (1)ACD/LogP: 3.54; (2)ACD/LogD (pH 5.5): 3.54; (3)ACD/LogD (pH 7.4): 3.54; (4)ACD/BCF (pH 5.5): 290.95; (5)ACD/BCF (pH 7.4): 290.95; (6)ACD/KOC (pH 5.5): 2019.3; (7)ACD/KOC (pH 7.4): 2019.3; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 44.45 Å²; (11)Index of Refraction: 1.492; (12)Molar Refractivity: 41.98 cm³; (13)Molar Volume: 144.6 cm³; (14)Polarizability: 16.64×10^-24cm³; (15)Surface Tension: 23.7 dyne/cm; (16)Density: 1.55 g/cm³; (17)Flash Point: 89.4 °C; (18)Enthalpy of Vaporization: 44.2 kJ/mol; (19)Boiling Point: 224.3 °C at 760 mmHg; (20)Vapour Pressure: 0.137 mmHg at 25°C.

Preparation: this chemical can be prepared by thiocarbonyl dichloride and 2,3,4,5,6-pentafluoro-aniline. This reaction will need reagent chlorobenzene and dimethylformamide. The reaction time is 60 min with reaction temperature of 90 °C. The yield is about 82%.

Uses of Benzene,1,2,3,4,5-pentafluoro-6-isothiocyanato-: it can be used to produce 5-isopropyl-3-pentafluorophenyl-2-thiohydantoin at temperature of 45 °C. It will need reagent aq. NaHCO₃ and solvent propan-1-ol with reaction time of 1 hour. The yield is about 89%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. Besides, this chemical is irritating to eyes, respiratory system and skin. It may cause sensitisation by inhalation. When you are using it, wear suitable gloves and eye/face protection and do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(\N=C=S)c(F)c(F)c(F)c1F
(2)InChI: InChI=1/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
(3)InChIKey: NGNKMRBGZPDABE-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
(5)Std. InChIKey: NGNKMRBGZPDABE-UHFFFAOYSA-N