4-(TERT-BUTYL)PHENYLACETYLENE

The Benzene,1-(1,1-dimethylethyl)-4-ethynyl-, with the CAS registry number 772-38-3, has the systematic name of 1-tert-butyl-4-ethynylbenzene. It is a kind of clear pale yellowish-brown liquid, belongs to the following product categories: Alkynes; Organic Building Blocks; Terminal. And the molecular formula of the chemical is C₁₂H₁₄.

The characteristics of Benzene,1-(1,1-dimethylethyl)-4-ethynyl- are as followings: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.09; (4)ACD/LogD (pH 7.4): 4.09; (5)ACD/BCF (pH 5.5): 753.57; (6)ACD/BCF (pH 7.4): 753.57; (7)ACD/KOC (pH 5.5): 3990.69; (8)ACD/KOC (pH 7.4): 3990.69; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 52.33 cm³; (15)Molar Volume: 173.5 cm³; (16)Polarizability: 20.74×10^-24cm³; (17)Surface Tension: 33.6 dyne/cm; (18)Density: 0.91 g/cm³; (19)Flash Point: 71.7 °C; (20)Enthalpy of Vaporization: 42.89 kJ/mol; (21)Boiling Point: 210.9 °C at 760 mmHg; (22)Vapour Pressure: 0.273 mmHg at 25°C.

Uses of Benzene,1-(1,1-dimethylethyl)-4-ethynyl-: It can react with 1-tert-butyl-4-iodo-benzene to produce bis-(4-t-butylphenyl)acetylene. This reaction will need reagent CuI and πperidine, and the catalyst Pd(PPh₃)₄. And the yield is about 92%.  

You should be cautious while dealing with this chemical. It is very toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: This material and/or its container must be disposed of as hazardous waste; Avoid release to the environment. Refer to special instructions safety data sheet; Wear suitable protective clothing and gloves. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C(#C)c1ccc(cc1)C(C)(C)C
(2)InChI: InChI=1/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3
(3)InChIKey: ZSYQVVKVKBVHIL-UHFFFAOYAF