2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL ISOCYANATE

The Benzene,1-chloro-2-isocyanato-4-(trifluoromethyl)-, with the CAS registry number 50528-86-4, is also known as 2-Chloro-5-(Trifluoromethyl)Phenylisocyanate and 3-Fluoro-4-(methoxycarbonyl)benzeneboronic Acid. It belongs to the product categories of Phenyl isocyanate & Phenyl isothiocyanate; Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₈H₃ClF₃NO and molecular weight is 221.5637. In addition, this chemical is colorless to light yellow liquid.

Physical properties about Benzene,1-chloro-2-isocyanato-4-(trifluoromethyl)- are: (1)ACD/LogP: 4.57; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.57; (4)ACD/LogD (pH 7.4): 4.57; (5)ACD/BCF (pH 5.5): 1736.69; (6)ACD/BCF (pH 7.4): 1736.69; (7)ACD/KOC (pH 5.5): 7254.23; (8)ACD/KOC (pH 7.4): 7254.23; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 45.51 cm³; (15)Molar Volume: 158.2 cm³; (16)Polarizability: 18.04×10^-24cm³; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 1.4 g/cm³; (19)Flash Point: 92.2 °C; (20)Enthalpy of Vaporization: 43.15 kJ/mol; (21)Boiling Point: 195.3 °C at 760 mmHg; (22)Vapour Pressure: 0.423 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful, this chemical may cause damage to health. First, this chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Second, it is harmful by inhalation, in contact with skin and if swallowed. Third, it may cause sensitisation by inhalation and this chemical may cause inflammation to the skin or other mucous membranes. Last but not the least, this chemical may destroy living tissue on contact. So do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and 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: Clc1ccc(cc1/N=C=O)C(F)(F)F
(2) InChI: InChI=1/C8H3ClF3NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
(3) InChIKey: WEPYOPYMWSHRIW-UHFFFAOYAD