3,5-BIS(TRIFLUOROMETHYL)PHENYL ISOCYANATE

This chemical's CAS registry number is 16588-74-2, it also known as 3,5-Bis(Trifluoromethyl)Phenylisocyanate. It belongs to the product categories of Miscellaneous; Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₉H₃F₆NO and molecular weight is 255.1166. What's more, its systematic name is called 1-Isocyanato-3,5-bis(trifluoromethyl)benzene.

Physical properties about this chemical are: (1)ACD/LogP: 5.60; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.6; (4)ACD/LogD (pH 7.4): 5.6; (5)ACD/BCF (pH 5.5): 10646.69; (6)ACD/BCF (pH 7.4): 10646.69; (7)ACD/KOC (pH 5.5): 26562.52; (8)ACD/KOC (pH 7.4): 26562.52; (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: 1.423; (14)Molar Refractivity: 45.66 cm³; (15)Molar Volume: 179.1 cm³; (16)Polarizability: 18.1×10^-24 cm³; (17)Surface Tension: 25.6 dyne/cm; (18)Density: 1.42 g/cm³; (19)Flash Point: 67.8 °C; (20)Enthalpy of Vaporization: 39.22 kJ/mol; (21)Boiling Point: 155.4 °C at 760 mmHg; (22)Vapour Pressure: 3.03 mmHg at 25 °C.

Uses of 1-Isocyanato-3,5-bis(trifluoromethyl)benzene: it is used to produce other chemicals. For example, it is used to produce 2-[N-(3,5-Ditrifluoromethylphenyl)carbamoyloxyethyl]-4,4-dimethyl-2-oxazoline.

The reaction needs reagent Stannous octoate and solvent CH₂Cl₂ at the condition of heating for 6 hours. The yield is 93 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation or in contact with skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. Do not breathe gas/fumes/vapour/spray. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. If contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer), take off immediately all contaminated clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1cc(\N=C=O)cc(c1)C(F)(F)F
(2) InChI: InChI=1/C9H3F6NO/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
(3) InChIKey: NRSSOFNMWSJECS-UHFFFAOYAG