2-Benzofurancarboxylicacid, 7-methoxy- (4790-79-8)

The 7-Methoxybenzofuran-2-carboxylic acid, with the CAS registry number 4790-79-8, has the systematic name of 7-methoxy-1-benzofuran-2-carboxylic acid. It is a kind of beige fine crystals, and belongs to the following product categories: Carboxylic Acids; Furans, Benzofurans & Dihydrobenzofurans; Carboxylic Acids; Furans, Benzofurans & Dihydrobenzofurans; Benzofurans; Building Blocks; Heterocyclic Building Block. The molecular formula of the chemical is C₁₀H₈O₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.15; (4)ACD/LogD (pH 7.4): -0.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.64; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.67 Å²; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 50 cm³; (15)Molar Volume: 142.8 cm³; (16)Polarizability: 19.82×10^-24cm³; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.345 g/cm³; (19)Flash Point: 166.9 °C; (20)Enthalpy of Vaporization: 63.02 kJ/mol; (21)Boiling Point: 352.4 °C at 760 mmHg; (22)Vapour Pressure: 1.43E-05 mmHg at 25°C.

Preparation of 7-Methoxybenzofuran-2-carboxylic acid: This chemical can be prepared by 2-hydroxy-3-methoxy-benzaldehyde and chloroacetic acid ethyl ester. The reaction will need reagent K₂CO₃, and the menstruum dimethylformamide. The reaction time is 3 hours with heating, and the yield is about 70%. 

Uses of 7-Methoxybenzofuran-2-carboxylic acid: It can be used to produce 7-methoxy-benzofuran. This reaction will need reagent tetra-n-butylammonium Cu, menstruum quinoline, and heating. And the yield is about 90%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and 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)c2oc1c(OC)cccc1c2
(2)InChI: InChI=1/C10H8O4/c1-13-7-4-2-3-6-5-8(10(11)12)14-9(6)7/h2-5H,1H3,(H,11,12)
(3)InChIKey: UOCNTRAAJNWDND-UHFFFAOYAX