4-ETHYNYLANILINE

The 4-Ethynylaniline with CAS registry number of 14235-81-5 is also known as Benzenamine, 4-ethynyl-. The IUPAC name and product name are tha same. It belongs to product categories of Acetylenes; Building Blocks for Liquid Crystals; Chalcones, etc. (Building Blocks for Liquid Crystals); Functional Materials; Functionalized Acetylenes. In addition, the formula is C₈H₇N and the molecular weight is 117.15.

Physical properties about 4-Ethynylaniline are: (1)ACD/LogP: 1.12; (2)#H bond acceptors: 1; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 1; (5)Index of Refraction: 1.589; (6)Molar Refractivity: 37.43 cm³; (7)Molar Volume: 110.9 cm³; (8)Surface Tension: 47.3 dyne/cm; (9)Density: 1.05 g/cm³; (10)Flash Point: 98.3 °C; (11)Enthalpy of Vaporization: 46.02 kJ/mol; (12)Boiling Point: 223.7 °C at 760 mmHg; (13)Vapour Pressure: 0.0949 mmHg at 25 °C.

Preparation of 4-Ethynylaniline: it is prepared by reaction of 4-trimethylsilanylethynyl-phenylamine. The reaction needs reagent potassium hydroxide aq. and solvent methanol with ambient temperature for 1 hour. The yield is about 79%.

Uses of 4-Ethynylaniline: it is used to produce 4-(4-iodo-phenylethynyl)-phenylamine by reaction with 1,4-diiodo-benzene. The reaction occurs with reagents NEt₃, CuI, Pd(PPh₃)₄ and solvent toluene at 40 °C for 3 hours. The yield is about 87%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing and gloves. If contact with eyes accidently, 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)N
2. InChI: InChI=1S/C8H7N/c1-2-7-3-5-8(9)6-4-7/h1,3-6H,9H2
3. InChIKey: JXYITCJMBRETQX-UHFFFAOYSA-N