3-(Trifluoromethyl)anisole (454-90-0)

The 3-(Trifluoromethyl)anisole, with its CAS registry number 454-90-0, has the IUPAC name of 1-methoxy-3-(trifluoromethyl)benzene. For being a kind of clear colourless liquid, its product categories are including Anisoles, Alkyloxy Compounds & Phenylacetates; Fluorine Compounds.

The physical properties of this chemical are as below: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.2; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 157.85; (6)ACD/BCF (pH 7.4): 157.85; (7)ACD/KOC (pH 5.5): 1303.48; (8)ACD/KOC (pH 7.4): 1303.48; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.429; (14)Molar Refractivity: 37.91 cm³; (15)Molar Volume: 146.9 cm³; (16)Polarizability: 15.02×10^-24 cm³; (17)Surface Tension: 22.8 dyne/cm; (18)Density: 1.198 g/cm³; (19)Flash Point: 48.9 °C; (20)Enthalpy of Vaporization: 38.11 kJ/mol; (21)Boiling Point: 160.8 °C at 760 mmHg; (22)Vapour Pressure: 3.05 mmHg at 25°C; (23)Exact Mass: 176.044899; (24)MonoIsotopic Mass: 176.044899; (25)Topological Polar Surface Area: 9.2; (26)Heavy Atom Count: 12; (27)Complexity: 144.

Use of this chemical: 3-trifluoromethyl-anisole could react to produce C₈H₆F₅OP. This reaction could happen in the presence of the reagent of the n-butyllithium and chlorodifluorophosphine and the solvent of diethyl ether and hexane. Besides, it could have the yield of 54%.

Production method of this chemical: iodomethane could react with 3-trifluoromethyl-phenol to produce 3-(Trifluoromethyl)anisole. This reaction could happen in the presence of the reagent of NaH and the solvent of tetrahydrofuran, and it needs the reaction time of 12 hours with the yield of 80%.

When you are dealing with this chemical, you should be cautious. This is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source. And it has a very low flash point or evolve highly flammable gases in contact with water. Therefore, you should keep it away from sources of ignition - No smoking.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: COC1=CC=CC(=C1)C(F)(F)F
(2)InChI: InChI=1S/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3
(3)InChIKey: XHONYVFDZSPELQ-UHFFFAOYSA-N