2H-1-Benzopyran-2-one,6,7-dihydroxy-

The Esculetin is an organic compound with the formula C₉H₆O₄. The IUPAC name of this chemical is 6,7-dihydroxychromen-2-one. With the CAS registry number 305-01-1, it is also named as 2H-1-benzopyran-2-one, 6,7-dihydroxy-. The product's categories are Coumarins; Analytical Chemistry; Mass Spectrometry; Matrix Materials (MALDI-TOF-MS). Besides, it is a yellowish crystalline powder, which is the intermediate of anti-asthmatic drugs.

Physical properties about Esculetin are: (1)ACD/LogP: 0.98; (2)ACD/LogD (pH 5.5): 0.98; (3)ACD/LogD (pH 7.4): 0.8; (4)ACD/BCF (pH 5.5): 3.24; (5)ACD/BCF (pH 7.4): 2.18; (6)ACD/KOC (pH 5.5): 80.6; (7)ACD/KOC (pH 7.4): 54.11; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 44.76 Å²; (12)Index of Refraction: 1.689; (13)Molar Refractivity: 43.52 cm³; (14)Molar Volume: 113.9 cm³; (15)Polarizability: 17.25×10^-24cm³; (16)Surface Tension: 75.6 dyne/cm; (17)Density: 1.563 g/cm³; (18)Flash Point: 201.4 °C; (19)Enthalpy of Vaporization: 76.01 kJ/mol; (20)Boiling Point: 469.7 °C at 760 mmHg; (21)Vapour Pressure: 1.91E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by hydroxysuccinic acid. This reaction will need reagent H₂SO₄.

Uses of Esculetin: it can be used to produce [1,3]dioxolo[4,5-g]chromen-6-one bt heating. It will need reagent K₂CO₃ and solvent dimethylsulfoxide with reaction time of 3 hours. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/2Oc1cc(O)c(O)cc1\C=C\2
(2)InChI: InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
(3)InChIKey: ILEDWLMCKZNDJK-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
(5)Std. InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N

The toxicity data is as follows: