3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE

The Benzeneacetonitrile,3,5-bis(1,1-dimethylethyl)-4-hydroxy-, with CAS registry number 1611-07-0, belongs to the following product category: Aromatic Nitriles. It has the systematic name of (3,5-di-tert-butyl-4-hydroxyphenyl)acetonitrile. And the chemical formula of this chemical is C₁₆H₂₃NO.

Physical properties of Benzeneacetonitrile,3,5-bis(1,1-dimethylethyl)-4-hydroxy-: (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): 754.88; (6)ACD/BCF (pH 7.4): 754.84; (7)ACD/KOC (pH 5.5): 3995.63; (8)ACD/KOC (pH 7.4): 3995.42; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 74.37 cm³; (15)Molar Volume: 247.4 cm3; (16)Polarizability: 29.48×10^-24cm³; (17)Surface Tension: 35.3 dyne/cm; (18)Density: 0.991 g/cm³; (19)Flash Point: 149.2 °C; (20)Enthalpy of Vaporization: 58.74 kJ/mol; (21)Boiling Point: 323 °C at 760 mmHg; (22)Vapour Pressure: 0.000143 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-bromomethyl-2,6-di-tert-butyl-phenol and hydrocyanic acid; potassium salt. This reaction will need solvent dimethylsulfoxide. The reaction time is 4 hour(s) with reaction temperature of 25 ℃. The yield is about 85%.

Uses of Benzeneacetonitrile,3,5-bis(1,1-dimethylethyl)-4-hydroxy-: it can be used to produce 4-(2-Amino-aethyl)-2.6-di-tert.-butyl-phenol. This reaction will need reagent BH₃^.SMe₂ and solvent tetrahydrofuran. The yield is about 63%.

When you are using this chemical, please be cautious about it as the following:
The Benzeneacetonitrile,3,5-bis(1,1-dimethylethyl)-4-hydroxy- is harmful by inhalation, in contact with skin and if swallowed, so do not breathe dust. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C16H23NO/c1-15(2,3)12-9-11(7-8-17)10-13(14(12)18)16(4,5)6/h9-10,18H,7H2,1-6H3
(3)InChIKey: BEQZSRGZHCDMMH-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C16H23NO/c1-15(2,3)12-9-11(7-8-17)10-13(14(12)18)16(4,5)6/h9-10,18H,7H2,1-6H3
(5)Std. InChIKey: BEQZSRGZHCDMMH-UHFFFAOYSA-N