1,2-Benzenediol,(1,1-dimethylethyl)- (27213-78-1)

The tert-Butylcatechol, with the cas registry number 27213-78-1, has the systematic name of 3-tert-butylbenzene-1,2-diol. And the molecular formula of the chemical is C₁₀H₁₄O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.57; (5)ACD/BCF (pH 5.5): 52.71; (6)ACD/BCF (pH 7.4): 52.55; (7)ACD/KOC (pH 5.5): 594.5; (8)ACD/KOC (pH 7.4): 592.64; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.545 ; (14)Molar Refractivity: 48.4 cm³; (15)Molar Volume: 152.9 cm³; (16)Polarizability: 19.18×10^-24cm³; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 1.086 g/cm³; (19)Flash Point: 122.5 °C; (20)Enthalpy of Vaporization: 52.38 kJ/mol; (21)Boiling Point: 265.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00555 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Oc1c(cccc1O)C(C)(C)C
(2)InChI: InChI=1/C10H14O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,11-12H,1-3H3
(3)InChIKey: JIGUICYYOYEXFS-UHFFFAOYAC