Acetic acid,2,2'-[1,2-phenylenebis(oxy)]bis- (5411-14-3)

The 1,2-Phenylenedioxydiacetic acid, with the CAS registry number 5411-14-3 and EINECS registry number 226-488-7, has the systematic name of 2,2'-[benzene-1,2-diylbis(oxy)]diacetic acid. It should be stored at dry and cool environment. And the molecular formula of the chemical is C₁₀H₁₀O₆.

The characteristics of 1,2-Phenylenedioxydiacetic acid are as followings: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -4.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 71.06 Å²; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 52 cm³; (15)Molar Volume: 159.7 cm³; (16)Polarizability: 20.61×10^-24cm³; (17)Surface Tension: 59.6 dyne/cm; (18)Density: 1.416 g/cm³; (19)Flash Point: 169.7 °C; (20)Enthalpy of Vaporization: 71.39 kJ/mol; (21)Boiling Point: 422.9 °C at 760 mmHg; (22)Vapour Pressure: 6.58E-08 mmHg at 25°C.

Preparation of 1,2-Phenylenedioxydiacetic acid: This chemical can be prepared by benzene-1,2-diol and chloroacetic acid ethyl ester. The reaction will need reagent NaOH, and the menstruum H₂O. The reaction time is 2 hours with ambient temperature, and the yield is about 55%. 

Uses of 1,2-Phenylenedioxydiacetic acid: It can react with benzene-1,2-diamine to produce 1,2-bis(benzimidazol-2-ylmethoxy)benzene. The reaction time is 3 hours with temperature of 180°C, and the yield is about 60%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)COc1ccccc1OCC(=O)O
(2)InChI: InChI=1/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
(3)InChIKey: PPZYHOQWRAUWAY-UHFFFAOYAE