[(2-OXO-2H-CHROMEN-7-YL)OXY]ACETIC ACID

The Acetic acid, 2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-, with the CAS registry number of 126424-85-9, is also known as 2-(2-Oxo-2H-chromen-7-yloxy)acetic acid. This chemical's molecular formula is C₁₁H₈O₅ and molecular weight is 220.18. What's more, its systematic name is called [(2-Oxo-2H-chromen-7-yl)oxy]acetic acid.

Physical properties about Acetic acid, 2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]- are: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 61.83 Å²; (11)Index of Refraction: 1.608; (12)Molar Refractivity: 52.64 cm³; (13)Molar Volume: 152.2 cm³; (14)Surface Tension: 61.6 dyne/cm; (15)Density: 1.446 g/cm³; (16)Flash Point: 188.6 °C; (17)Enthalpy of Vaporization: 76.15 kJ/mol; (18)Boiling Point: 461.8 °C at 760 mmHg; (19)Vapour Pressure: 2.52E-09 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 7-Hydroxy-chromen-2-one with Chloroacetic acid by heating. This reaction needs reagents K₂CO₃ and 18-Crown-6. Meanwhile, it needs solvent Acetone. The reaction time is 3 days. The yield is about 61 %.

Uses of Acetic acid, 2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-: it is used to produce other chemicals. For example, it is used to produce Edgeworin methyl ether by heating. This reaction needs reagents Triethylamine (TEA) and Ac₂O. The reaction time is 9 hours. The yield is about 75 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)COc2ccc\1c(OC(=O)/C=C/1)c2
(2) InChI: InChI=1/C11H8O5/c12-10(13)6-15-8-3-1-7-2-4-11(14)16-9(7)5-8/h1-5H,6H2,(H,12,13)
(3) InChIKey: YENBPUAYKYLKSL-UHFFFAOYAC