Benzoic acid,4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)- (217197-04-1)

The 4-Nitro-2-(2,5,5-trimethyl-[1,3]dioxan-2-yl)benzoic acid, with the cas registry number 217197-04-1, has the systematic name of 4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)benzoic acid. And the molecular formula of the chemical is C₁₄H₁₇NO₆.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.35; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 101.58 Å²; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 73.51 cm³; (15)Molar Volume: 233.9 cm³; (16)Polarizability: 29.14×10^-24cm³; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.262 g/cm³; (19)Flash Point: 220.9 °C; (20)Enthalpy of Vaporization: 73.67 kJ/mol; (21)Boiling Point: 441.6 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC1(C)COC(C)(OC1)c2cc(ccc2C(O)=O)N(=O)=O
(2)InChI: InChI=1/C14H17NO6/c1-13(2)7-20-14(3,21-8-13)11-6-9(15(18)19)4-5-10(11)12(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
(3)InChIKey: GBUSGOLTSBLLGX-UHFFFAOYAO