4'-TRIFLUOROMETHYLPHENYL ACETYLENE

The CAS register number of 4-(Trifluoromethyl)phenylacetylene is 705-31-7. It also can be called as 4-Ethynyltrifluoroluene and the systematic name about this chemical is 1-ethynyl-4-(trifluoromethyl)benzene. The molecular formula about this chemical is C₉H₅F₃ and the molecular weight is 170.13. It belongs to the following product categories which include Alkynyl; Halogenated Hydrocarbons; Organic Building Blocks and so on.

Physical properties about 4-(Trifluoromethyl)phenylacetylene are: (1)ACD/LogP: 3.49; (2)ACD/LogD (pH 5.5): 3.486; (3)ACD/LogD (pH 7.4): 3.486; (4)ACD/BCF (pH 5.5): 262.823; (5)ACD/BCF (pH 7.4): 262.823; (6)ACD/KOC (pH 5.5): 1877.591; (7)ACD/KOC (pH 7.4): 1877.591; (8)Index of Refraction: 1.467; (9)Molar Refractivity: 38.804 cm³; (10)Molar Volume: 139.922 cm³; (11)Polarizability: 15.383x10^-24cm³; (12)Surface Tension: 29.156 dyne/cm; (13)Enthalpy of Vaporization: 37.579 kJ/mol; (14)Boiling Point: 155.192 °C at 760 mmHg; (15)Vapour Pressure: 3.945 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-(1,2-dibromo-ethyl)-4-trifluoromethyl-benzene. The yield is about 55 %.

Uses of 4-(Trifluoromethyl)phenylacetylene: it can be used to produce 1-[4-(trifluoromethyl)phenyl]ethan-1-one at temperature of 100 °C. This reaction will need reagent H₂O, Tf₂NH and solvent dioxane with reaction time of 78 hour(s). The yield is about 48%.

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable. When you are using it, please wear suitable protective clothing and keep away from sources of ignition. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: C#Cc1ccc(cc1)C(F)(F)F
(2)InChI: InChI=1/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
(3)InChIKey: XTKBMZQCDBHHKY-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
(5)Std. InChIKey: XTKBMZQCDBHHKY-UHFFFAOYSA-N