RESORCINOL-O,O'-DIACETIC ACID

The Acetic acid,2,2'-[1,3-phenylenebis(oxy)]bis- with CAS registry number of 102-39-6 is also known as (1,3-Phenylenedioxy)diacetic acid. The IUPAC name is 2-[3-(Carboxymethoxy)phenoxy]acetic acid. It belongs to product categories of Aromatic Phenylacetic Acids and Derivatives. Its EINECS registry number is 203-027-8. In addition, the formula is C₁₀H₁₀O₆ and the molecular weight is 226.18.

Physical properties about Acetic acid,2,2'-[1,3-phenylenebis(oxy)]bis- are: (1)ACD/LogP: 0.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.08; (4)ACD/LogD (pH 7.4): -4.41; (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: 71.06Ų; (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: 180.4 °C; (20)Enthalpy of Vaporization: 74.38 kJ/mol; (21)Boiling Point: 447.4 °C at 760 mmHg; (22)Vapour Pressure: 8.65E-09 mmHg at 25 °C.

Preparation of Acetic acid,2,2'-[1,3-phenylenebis(oxy)]bis-: it is prepared by reaction of chloroacetic acid with benzene-1,3-diol. The reaction needs reagent NaOH and other condition of microwave irradiation for 0.4 minutes. The yield is about 60%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(O)COc1cccc(OCC(=O)O)c1
2. InChI: InChI=1/C10H10O6/c11-9(12)5-15-7-2-1-3-8(4-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
3. InChIKey: ZVMAGJJPTALGQB-UHFFFAOYAH
4. Std. InChI: InChI=1S/C10H10O6/c11-9(12)5-15-7-2-1-3-8(4-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
5. Std. InChIKey: ZVMAGJJPTALGQB-UHFFFAOYSA-N