7-HYDROXYCOUMARIN-4-ACETIC ACID

The 2H-1-Benzopyran-4-aceticacid, 7-hydroxy-2-oxo-, with the CAS registry number 6950-82-9, is also known as 7-Hydroxycoumarin-4-acetic acid and Umbelliferone-4-acetic acid. This chemical's molecular formula is C₁₁H₈O₅ and molecular weight is 220.18. What's more, its IUPAC name is 2-(7-Hydroxy-2-oxochromen-4-yl)acetic acid and systematic name is (7-Hydroxy-2-oxo-2H-chromen-4-yl)acetic acid.

Physical properties about 2H-1-Benzopyran-4-aceticacid, 7-hydroxy-2-oxo- are: (1)ACD/LogP: 1.52; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/LogD (pH 7.4): -1.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.58; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 61.83 Å²; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 52.53 cm³; (15)Molar Volume: 145.7 cm³; (16)Polarizability: 20.82×10^-24cm³; (17)Surface Tension: 68.6 dyne/cm; (18)Density: 1.511 g/cm³; (19)Flash Point: 214.5 °C; (20)Enthalpy of Vaporization: 83.92 kJ/mol; (21)Boiling Point: 523.5 °C at 760 mmHg; (22)Vapour Pressure: 8.72E-12 mmHg at 25 °C; (23)Melting Point: 212 °C.

Preparation of 2H-1-Benzopyran-4-aceticacid, 7-hydroxy-2-oxo- :this chemical can be prepared by Benzene-1,3-diol and 3-Oxo-pentanedioic acid.

This reaction needs reagent H₂SO₄ and solvent H₂O at temperature of 20 °C. The reaction time is 4 hours. The yield is 91 %.

Uses of 2H-1-Benzopyran-4-aceticacid, 7-hydroxy-2-oxo-: it is used to produce other chemicals. For example, it is used to produce (7-Hydroxy-2-oxo-2H-chromen-4-yl)-acetic acid methyl ester.
 

The reaction occurs with reagent SOCl₂ at temperature of 20 °C for 10 hours. The yield is 84 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing and in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CC=1c2c(OC(=O)C=1)cc(O)cc2
(2) InChI: InChI=1/C11H8O5/c12-7-1-2-8-6(3-10(13)14)4-11(15)16-9(8)5-7/h1-2,4-5,12H,3H2,(H,13,14)
(3) InChIKey: BNHPMQBVNXMPDU-UHFFFAOYAH