4-[2-(4-AMINOPHENYL)ETHYNYL]ANILINE

The Benzenamine,4,4'-(1,2-ethynediyl)bis-, with CAS registry number 6052-15-9, belongs to the following product categories: Miscellaneous. It has the systematic name of 4,4'-ethyne-1,2-diyldianiline. And the chemical formula of this chemical is C₁₄H₁₂N₂.

Physical properties of Benzenamine,4,4'-(1,2-ethynediyl)bis-: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.22; (5)ACD/BCF (pH 5.5): 26.94; (6)ACD/BCF (pH 7.4): 28.43; (7)ACD/KOC (pH 5.5): 362.03; (8)ACD/KOC (pH 7.4): 382.09; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.04 Å²; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 65.96 cm³; (15)Molar Volume: 173.1 cm³; (16)Polarizability: 26.15×10^-24cm³; (17)Surface Tension: 64.4 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 256 °C; (20)Enthalpy of Vaporization: 68.51 kJ/mol; (21)Boiling Point: 429.7 °C at 760 mmHg; (22)Vapour Pressure: 1.37E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-iodo-aniline and 4-Ethynylaniline. This reaction will need reagents Pd(PPh₃)₂Cl₂, CuI, aq. NH₃ and solvent tetrahydrofuran. The reaction time is 4 hour(s) with reaction temperature of 70 ℃. The yield is about 78%.

You can still convert the following datas into molecular structure:
(1)SMILES: C(#Cc1ccc(N)cc1)c2ccc(N)cc2
(2)InChI: InChI=1/C14H12N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,15-16H2
(3)InChIKey: WAUKJWLKPXRNKT-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C14H12N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,15-16H2
(5)Std. InChIKey: WAUKJWLKPXRNKT-UHFFFAOYSA-N