The Benzene,1,3,5-triethynyl-, with the CAS registry number 7567-63-7, has the systematic name and IUPAC name of 1,3,5-triethynylbenzene. It belongs to the following product categories: Aromatic Hydrocarbons (substituted) & Derivatives. The molecular formula of the chemical is C12H6.
The characteristics of Benzene,1,3,5-triethynyl- are as followings: (1) ACD/LogP: 3.76; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.756; (4) ACD/LogD (pH 7.4): 3.756; (5) ACD/BCF (pH 5.5): 421.356; (6) ACD/BCF (pH 7.4): 421.356; (7) ACD/KOC (pH 5.5): 2632.253; (8) ACD/KOC (pH 7.4): 2632.253; (9) #H bond acceptors: 0; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 0; (12) Polar Surface Area: 0 Å2; (13) Index of Refraction: 1.588; (14) Molar Refractivity: 47.936 cm3; (15) Molar Volume: 142.512 cm3; (16) Polarizability: 19.003×10-24cm3; (17) Surface Tension: 49.864 dyne/cm; (18)Density: 1.054 g/cm3; (19) Flash Point: 107.62 °C; (20) Enthalpy of Vaporization: 48.998 kJ/mol; (21) Boiling Point: 272.258 °C at 760 mmHg; (22)Vapour Pressure: 0.01 mmHg at 25°C.
Preparation of Benzene,1,3,5-triethynyl-: This chemical can be prepared by 4-[3,5-bis-(3-hydroxy-3-methyl-but-1-ynyl)-phenyl]-2-methyl-but-3-yn-2-ol. The reaction will need reagent NaOH and tetrabutylammonium iodide, and the menstruum H2O and cyclohexane. The reaction time is 4 days with temperature of 85°C, and the yield is about 36%.
You should be cautious while dealing with this chemical. It is a kind of flammable chemical which irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1) SMILES: C#Cc1cc(cc(c1)C#C)C#C
(2) InChI: InChI=1/C12H6/c1-4-10-7-11(5-2)9-12(6-3)8-10/h1-3,7-9H
(3) InChIKey: ZDRMMTYSQSIGRY-UHFFFAOYAS