2,3,4-TRIFLUOROPHENYL ISOTHIOCYANATE

The Benzene,1,2,3-trifluoro-4-isothiocyanato-, with the CAS registry number 119474-40-7, is also known as 2,3,4-Trifluorophenyl isothiocyanate. It belongs to the product categories of Isothiocyanate; Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C₇H₂F₃NS and molecular weight is 189.16. What's more, its IUPAC name is 1,2,3-trifluoro-4-isothiocyanatobenzene.

Physical properties of Benzene,1,2,3-trifluoro-4-isothiocyanato- are: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.31; (4)ACD/LogD (pH 7.4): 3.31; (5)ACD/BCF (pH 5.5): 192.01; (6)ACD/BCF (pH 7.4): 192.01; (7)ACD/KOC (pH 5.5): 1499.7; (8)ACD/KOC (pH 7.4): 1499.7; (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: 1.52; (14)Molar Refractivity: 42.24 cm³; (15)Molar Volume: 138.7 cm³; (16)Polarizability: 16.74×10^-24cm³; (17)Surface Tension: 27.8 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 95.7 °C; (20)Enthalpy of Vaporization: 45.23 kJ/mol; (21)Boiling Point: 234.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0797 mmHg at 25°C.

Preparation: this chemical can be prepared by triethylammonium N-(2,3,4-trifluorophenyl)dithicarbamate at the ambient temperature. This reaction will need reagents ethyl chloroformate, NEt₃ and solvent CHCl₃ with the reaction time of 1 hour. The yield is about 75%.

Uses of Benzene,1,2,3-trifluoro-4-isothiocyanato-: it can be used to produce 1-(2,4-difluoro-phenyl)-3-(2,3,4-trifluoro-phenyl)-thiourea at the temperature of 20°C. It will need solvent ethanol. The yield is about 87%.

When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact. It may also cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. You should take off immediately all contaminated clothing. When using it, you need wear suitable protective clothing, gloves and eye/face protection. What's more, 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: Fc1ccc(/N=C=S)c(F)c1F
(2)Std. InChI: InChI=1S/C7H2F3NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H
(3)Std. InChIKey: KTNHZGZWGZUKGE-UHFFFAOYSA-N