1,2-Propanediol,3-[3-(methylamino)-4-nitrophenoxy]- (80062-31-3)

The 3-[3-(Methylamino)-4-nitrophenoxy]propane-1,2-diol, with the cas registry number 80062-31-3 and EINECS registry number 279-383-3, is also called 3-[3-(Methylamino)-4-nitrophenoxy]-1,2-propanediol. And the molecular formula of the chemical is C₁₀H₁₄N₂O₅.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 56; (8)ACD/KOC (pH 7.4): 56; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 107.54 Å²; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 61.381 cm³; (15)Molar Volume: 173.136 cm³; (16)Polarizability: 24.333×10^-24cm³; (17)Surface Tension: 63.494 dyne/cm; (18)Density: 1.399 g/cm³; (19)Flash Point: 258.681 °C; (20)Enthalpy of Vaporization: 81.451 kJ/mol; (21)Boiling Point: 504.117 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=N(=O)c1ccc(OCC(O)CO)cc1NC
(2)InChI: InChI=1/C10H14N2O5/c1-11-9-4-8(17-6-7(14)5-13)2-3-10(9)12(15)16/h2-4,7,11,13-14H,5-6H2,1H3
(3)InChIKey: CDRHDQOGKXFJSA-UHFFFAOYAQ