4-(Trimethylsilyl)ethynylbenzaldehyde

This chemical is called 4-(Trimethylsilyl)ethynylbenzaldehyde, and it can also be named as benzaldehyde, 4-[2-(trimethylsilyl)ethynyl]-. With the molecular formula of C₁₂H₁₄OSi, its molecular weight is 202.32. The CAS registry number of this chemical is 77123-57-0, and its product categories are Aldehydes; C10 to C21; Carbonyl Compounds.

Other characteristics of the 4-(Trimethylsilyl)ethynylbenzaldehyde can be summarised as followings: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.88; (4)ACD/LogD (pH 7.4): 3.88; (5)ACD/BCF (pH 5.5): 519.08; (6)ACD/BCF (pH 7.4): 519.08; (7)ACD/KOC (pH 5.5): 3056.12; (8)ACD/KOC (pH 7.4): 3056.12; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 61.63 cm³; (15)Molar Volume: 204.4 cm³; (16)Polarizability: 24.43×10^-24cm³; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 0.98 g/cm³; (19)Flash Point: 112.3 °C; (20)Enthalpy of Vaporization: 49.99 kJ/mol; (21)Boiling Point: 262.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0111 mmHg at 25°C.

Production method of this chemical: The 4-(Trimethylsilyl)ethynylbenzaldehyde could be obtained the reactants of 4-bromo-benzaldehyde and ethynyl-trimethyl-silane. This reaction needs the reagent of CuI, and the catalyst of PdCl₂(PPh₃)₂. The yield is 93 %.

Uses of this chemical: The 4-ethynylbenzaldehyde could be obtained by the reactant of 4-(Trimethylsilyl)ethynylbenzaldehyde. This reaction needs the reagent of K₂CO₃, and the solvent of methanol. The yield is 95 %. This reaction should be taken at the temperature of 20 °C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=Cc1ccc(C#C[Si](C)(C)C)cc1
2.InChI: InChI=1/C12H14OSi/c1-14(2,3)9-8-11-4-6-12(10-13)7-5-11/h4-7,10H,1-3H3
3.InChIKey: UZQDUXAJFTWMDT-UHFFFAOYAZ