Benzenamine, 4-ethynyl- (14235-81-5)

The 4-Ethynylaniline with the CAS number 14235-81-5 is also called Benzenamine, 4-ethynyl-. Its molecular formula is C₈H₇N. This chemical belongs to the following product categories: (1)Acetylenes; (2)Building Blocks for Liquid Crystals; (3)Chalcones, etc. (Building Blocks for Liquid Crystals); (4)Functional Materials; (5)Functionalized Acetylenes.

The properties of the chemical are: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 1; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 3.24 Å²; (7)Index of Refraction: 1.589; (8)Molar Refractivity: 37.43 cm³; (9)Molar Volume: 110.9 cm³; (10)Polarizability: 14.83×10^-24cm³; (11)Surface Tension: 47.3 dyne/cm; (12)Enthalpy of Vaporization: 46.02 kJ/mol; (13)Vapour Pressure: 0.0949 mmHg at 25°C.

Preparation: This chemical can be prepared by 4-trimethylsilanylethynyl-phenylamine. This reaction needs reagent potassium hydroxide aq. and solvent methanol at Ambient temperature. The reaction time is 1.0 hour. The yield is 79%.

Uses: This chemical can react with 1-(4-bromo-phenyl)-ethanone to prepare 1-[4-(4-amino-phenylethynyl)-phenyl]-ethanone. This reaction needs reagent diethylamine, PdCl₂₂ and CuI at Ambient temperature. The reaction time is 8.0 hours. The yield is 40%.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then 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)SMILES: C#Cc1ccc(N)cc1
(2)InChI: InChI=1/C8H7N/c1-2-7-3-5-8(9)6-4-7/h1,3-6H,9H2
(3)InChIKey: JXYITCJMBRETQX-UHFFFAOYAJ