3,4-DIHYDROXY-5-METHOXYBENZOIC ACID METHYL ESTER

The Benzoic acid,3,4-dihydroxy-5-methoxy-, methyl ester, with the CAS registry number 3934-86-9, is also known as 3,4-Dihydroxy-5-methoxy-benzoic acid methyl ester. This chemical's molecular formula is C₉H₁₀O₅ and molecular weight is 198.17. What's more, its systematic name is methyl 3,4-dihydroxy-5-methoxybenzoate. 

Physical properties of Benzoic acid,3,4-dihydroxy-5-methoxy-, methyl ester are: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 7.92; (6)ACD/BCF (pH 7.4): 6.53; (7)ACD/KOC (pH 5.5): 153.02; (8)ACD/KOC (pH 7.4): 126.06; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 48.46 cm³; (15)Molar Volume: 148.1 cm³; (16)Polarizability: 19.21×10^-24 cm³; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.337 g/cm³; (19)Flash Point: 160.5 °C; (20)Enthalpy of Vaporization: 66.64 kJ/mol; (21)Boiling Point: 391.7 °C at 760 mmHg; (22)Vapour Pressure: 1.07E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by sulfuric acid dimethyl ester and 3,4,5-trihydroxy-benzoic acid methyl ester. This reaction will need reagents NaOH, borax and solvent H₂O. The yield is about 84.5%.

Uses of Benzoic acid,3,4-dihydroxy-5-methoxy-, methyl ester: it can be used to produce Methyl-3,4-dibenzyloxy-5-methoxybenzoat by heating. It will need reagents potassium carbonate, potassium iodide and solvent acetone with the reaction time of 3 hours. The yield is about 82%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OC)c1cc(O)c(O)c(OC)c1
(2)InChI: InChI=1/C9H10O5/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,10-11H,1-2H3
(3)InChIKey: LVVUKXKEXOTUPV-UHFFFAOYAP