4-Fluorophenylacetylene

The Benzene,1-ethynyl-4-fluoro-, with the CAS registry number 766-98-3, is also known as 4-Fluorophenylacetylene. It belongs to the product categories of Pharmacetical; Aromatics Compounds; Fluorine Compounds; Miscellaneous Compounds; Acetylenes; Acetylenic Hydrocarbons having Benzene Ring; Alkynyl; Halogenated Hydrocarbons; Organic Building Blocks. This chemical's molecular formula is C₈H₅F and formula weight is 120.12. What's more, its IUPAC name is 1-ethynyl-4-fluorobenzene. It is used as intermediates of liquid crystals.

Physical properties of Benzene,1-ethynyl-4-fluoro- are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/BCF (pH 5.5): 42.98; (5)ACD/KOC (pH 5.5): 513.73; (6)Index of Refraction: 1.515; (7)Molar Refractivity: 33.92 cm³; (8)Molar Volume: 112.3 cm³; (9)Surface Tension: 33.5 dyne/cm; (10)Density: 1.06 g/cm³; (11)Flash Point: 24.3 °C; (12)Enthalpy of Vaporization: 36.04 kJ/mol; (13)Boiling Point: 138.6 °C at 760 mmHg; (14)Vapour Pressure: 8.32 mmHg at 25°C.

Preparation: this chemical can be prepared by (4-fluoro-phenylethynyl)-trimethyl-silane at the ambient temperature. This reaction will need reagent KOH and solvent methanol with the reaction time of 1 hour. The yield is about 90%.

Uses of Benzene,1-ethynyl-4-fluoro-: it can be used to produce (E)-2-(phenylthio)-p-fluorostyrene at the temperature of 20°C. It will need reagent RhCl(PPh₃)₃ and solvent ethanol with the reaction time of 20 hours. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin and is highly flammable. So you need keep it away from sources of ignition - No smoking. When using it, you should wear suitable protective clothing and suitable gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C#CC1=CC=C(C=C1)F
(2)InChI: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
(3)InChIKey: QXSWHQGIEKUBAS-UHFFFAOYSA-N