Irritant

The 3'-(Trifluoromethyl)acetophenone?with cas registry number of 349-76-8 is a kind of clear colourless to very slightly yellow liquid which is also known as?3-Acetylbenzotrifluoride.?Both its systematic name and IUPAC name are the same which is called 1-[3-(trifluoromethyl)phenyl]ethanone. It has EINECS?registry number of 206-490-4. This chemical belongs to the following categories: Multisubstituted Benzene; Carbonyl Compounds; Aromatic Acetophenones & Derivatives (substituted); Organics; Benzene series.

The physical properties about this chemical are:?(1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72; (5)ACD/BCF (pH 5.5): 68.82; (6)ACD/BCF (pH 7.4): 68.82; (7)ACD/KOC (pH 5.5): 719.51; (8)ACD/KOC (pH 7.4): 719.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.446; (13)Molar Refractivity: 41.26 cm³; (14)Molar Volume: 154.4 cm³; (15)Surface Tension: 26.2 dyne/cm; (16)Density: 1.218 g/cm³; (17)Flash Point: 83.9 °C; (18)Enthalpy of Vaporization: 43.52 kJ/mol; (19)Boiling Point: 199 °C at 760 mmHg; (20)Vapour Pressure: 0.349 mmHg at 25°C ; (21)Refractive index: n20/D 1.4611(lit.).

Preparation of?3'-(Trifluoromethyl)acetophenone:?it can be prepared by?1-(3-trifluoromethyl-phenyl)-ethanol?with reagent CsSO4F and solvent acetonitrile at temperature of?30 - 35 ℃. The reaction time is about 1 hour with 88% yield.

Uses of?3'-(Trifluoromethyl)acetophenone:?it can?produce 2-bromo-1-(3-trifluoromethyl-phenyl)-ethanone?with reagents Br₂ and solvent CHCl₃ at ambient temperature. The reaction time is 1.5 hours with yield of 92.9%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. 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)SMILES: FC(F)(F)c1cccc(C(=O)C)c1;
(2)InChI: InChI=1/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3;
(3)InChIKey: ABXGMGUHGLQMAW-UHFFFAOYAB