Phenol,2,6-bis(1,1-dimethylethyl)-

The 2,6-Di-tert-butylphenol, with the cas registry number 128-39-2, is a kind of white solid. This is insoluble in water and is incompatible with acid chlorides, acid anhydrides, bases, brass, copper, copper alloys, oxidizing agents. Besides, its product categories are various, including industrial/fine chemicals; organic building blocks; oxygen compounds; phenols.

The characteristics of this chemical are as follows: (1)ACD/LogP: 4.86; (2)ACD/LogD (pH 5.5): 4.86; (3)ACD/LogD (pH 7.4): 4.86; (4)ACD/BCF (pH 5.5): 2900.97; (5)ACD/BCF (pH 7.4): 2900.92; (6)ACD/KOC (pH 5.5): 10473.31; (7)ACD/KOC (pH 7.4): 10473.13; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 9.23; (12)Index of Refraction: 1.498; (13)Molar Refractivity: 64.9 cm³; (14)Molar Volume: 221.2 cm³; (15)Polarizability: 25.73 ×10^-24 cm³; (16)Surface Tension: 30.1 dyne/cm; (17)Density: 0.932 g/cm³; (18)Flash Point: 118.3 °C; (19)Enthalpy of Vaporization: 50.84 kJ/mol; (20)Boiling Point: 251.4 °C at 760 mmHg; (21)Vapour Pressure: 0.0129 mmHg at 25°C; (22)Exact Mass: 206.167065; (23)MonoIsotopic Mass: 206.167065; (24)Topological Polar Surface Area: 20.2; (25)Heavy Atom Count: 15; (26)Complexity: 184.

The production method of 2,6-Di-tert-butylphenol is below: It is prepared by the reaction of phenol with isobutene catalysed by aluminium phenoxide: C6H5OH + 2 CH2=C(CH3)2 → ((CH3)3C)2C6H3OH.

Use of 2,6-Di-tert-butylphenol is as follows: 2,6-Di-tert-butylphenol reacts with 6-chloro-nicotinonitrile to produce 5-cyano-2-(3',5'-di-tert-butyl-4'-hydroxyphenyl)pyridine, with the following condition: reagent: potassium tert-butoxide, phthalonitrile; solution: liquid ammonia; reaction temp.: -38 ℃; yield: 77%; other condition: electrosynthesis: cathode - platinum grid, 10 cm%2&, 1024 mesh/cm%2&; anode - magnesium rod, h = 8 cm, $F = 1 cm; constant current density 0,5 A dm%-2&, KBr as supporting electrolyte.

As to its usage, it is widely applied in many ways. It could be used in producing antioxygen 2,6-ditertbutylp-cresol, rubber antioxidant, CF Cresol-formaldehyde and plasticizer, and as the disinfectant in pharmaceutics and then also in producing dyes. Besides, it could also be used as surface active agent.

While dealing with this chemical, you should be very cautious. For being a kind of harmful chemical, it may cause damage to health. If swallowed, it will be dangerous. Besides, it is toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment, and then it may present an immediate or delayed danger to one or more components of the environment. Therefore, you should take the following instructions. Wear suitable protective clothing. Avoid releasing to the environment and refer to special instructions/safety data sheet. If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. What's more, do not empty into drains.

In addition, you could obtain the molecular structure by converting the following datas:
(1)SMILES:Oc1c(cccc1C(C)(C)C)C(C)(C)C
(2)InChI:InChI=1/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
(3)InChIKey:DKCPKDPYUFEZCP-UHFFFAOYAK