4-(Trifluoromethyl)phenyl isocyanate

The Benzene,1-isocyanato-4-(trifluoromethyl)- is an organic compound with the formula C₈H₄F₃NO. The IUPAC name of this chemical is 1-Isocyanato-4-(trifluoromethyl)benzene. With the CAS registry number 1548-13-6, it is also named as 4-(Trifluoromethyl)benzenisocyanate. The product's categories are Phenyl isocyanate and Phenyl isothiocyanate. Besides, it is clear colorless liquid, which should be stored in a cool, sealed, dry, well-ventilated, lightproof place.

Physical properties about Benzene,1-isocyanato-4-(trifluoromethyl)- are: (1)ACD/LogP: 3.55; (2)ACD/LogD (pH 5.5): 3.55; (3)ACD/LogD (pH 7.4): 3.55; (4)ACD/BCF (pH 5.5): 295.77; (5)ACD/BCF (pH 7.4): 295.77; (6)ACD/KOC (pH 5.5): 2043.2; (7)ACD/KOC (pH 7.4): 2043.2; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 29.43 Å²; (11)Index of Refraction: 1.461; (12)Molar Refractivity: 40.91 cm³; (13)Molar Volume: 148.8 cm³; (14)Polarizability: 16.21×10^-24 cm³; (15)Surface Tension: 30.2 dyne/cm; (16)Density: 1.25 g/cm³; (17)Flash Point: 70 °C; (18)Enthalpy of Vaporization: 40.89 kJ/mol; (19)Boiling Point: 172.5 °C at 760 mmHg; (20)Vapour Pressure: 1.33 mmHg at 25 °C.

Uses of Benzene,1-isocyanato-4-(trifluoromethyl)-: it can be used to produce 1-(2,2-Diethoxy-ethyl)-3-(4-trifluoromethyl-phenyl)-urea. The reaction time is 1 hour. The yield is about 95%.

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. It may cause sensitization by inhalation. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable 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)InChI: InChI=1/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
(2)InChIKey: QZTWVDCKDWZCLV-UHFFFAOYAT
(3)Std. InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
(4)Std. InChIKey:nQZTWVDCKDWZCLV-UHFFFAOYSA-N