3-Methoxy-4-methylbenzoic acid

The Benzoicacid, 3-methoxy-4-methyl-, with the CAS registry number 7151-68-0 and EINECS registry number 230-486-1, has the systematic name and IUPAC name of 3-methoxy-4-methylbenzoic acid. It is a kind of slightly yellow fine powder, and the molecular formula of the chemical is C₉H₁₀O₃. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of Benzoicacid, 3-methoxy-4-methyl- are as followings: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): -0.37; (5)ACD/BCF (pH 5.5): 2.45; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.82; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 44.68 cm³; (15)Molar Volume: 142.2 cm³; (16)Polarizability: 17.71×10^-24cm³; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.168 g/cm³; (19)Flash Point: 126.2 °C; (20)Enthalpy of Vaporization: 58.15 kJ/mol; (21)Boiling Point: 309.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000267 mmHg at 25°C.

Uses of Benzoicacid, 3-methoxy-4-methyl-: It can react with 3-bromo-propene to produce 5-allyloxy-2-phenyl-[1,3]dioxane. This reaction will need reagent tetra-n-butylammonium bromide and NaH, and the menstruum dimethylformamide. The reaction time is 2 hour with temperature of 20°C, and the yield is about 92%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cc(OC)c(cc1)C
(2)InChI: InChI=1/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)
(3)InChIKey: CEAVPXDEPGAVDA-UHFFFAOYAE