2-(5-METHYL-FURAN-2-YL)-BENZOIC ACID METHYL ESTER

The Benzoic acid,2-(5-methyl-2-furanyl)-, methyl ester, with the CAS registry number 159448-56-3, is also known as 2-(5-Methyl-furan-2-yl)-benzoic acid methyl ester. This chemical's molecular formula is C₁₃H₁₂O₃ and molecular weight is 216.23. What's more, its IUPAC name is methyl 2-(5-methylfuran-2-yl)benzoate.

Physical properties of Benzoic acid,2-(5-methyl-2-furanyl)-, methyl ester are: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 123.7; (6)ACD/BCF (pH 7.4): 123.7; (7)ACD/KOC (pH 5.5): 1094.8; (8)ACD/KOC (pH 7.4): 1094.8; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.44 Å²; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 59.74 cm³; (15)Molar Volume: 191.6 cm³; (16)Polarizability: 23.68×10^-24cm³; (17)Surface Tension: 38.3 dyne/cm; (18)Density: 1.128 g/cm³; (19)Flash Point: 147.9 °C; (20)Enthalpy of Vaporization: 56.27 kJ/mol; (21)Boiling Point: 321 °C at 760 mmHg; (22)Vapour Pressure: 0.000307 mmHg at 25°C.

Preparation of Benzoic acid,2-(5-methyl-2-furanyl)-, methyl ester: this chemical can be prepared by diazomethane and 2-(5-methylfuran-2-yl)benzoic acid. This reaction will need solvent diethyl ether. The yield is about 60%.

Uses of Benzoic acid,2-(5-methyl-2-furanyl)-, methyl ester: it can be used to produce 2-(5-bromomethyl-furan-2-yl)-benzoic acid methyl ester by heating. It will need reagents NBS, dibenzoyl peroxide and solvent CCl₄ with the reaction time of 3 hours. The yield is about 80%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(O1)C2=CC=CC=C2C(=O)OC
(2)InChI: InChI=1S/C13H12O3/c1-9-7-8-12(16-9)10-5-3-4-6-11(10)13(14)15-2/h3-8H,1-2H3
(3)InChIKey: KPNCGKYKAZNKCU-UHFFFAOYSA-N