6-HYDROXY-4-METHYLCOUMARIN

The 2H-1-Benzopyran-2-one,6-hydroxy-4-methyl-, with the CAS registry number of 2373-31-1, is also known as 4-Methyl-6-hydroxy-2H-1-benzopyran-2-one. It belongs to the product categories of Coumarins; Building Blocks; Heterocyclic Building Blocks. Its EINECS registry number is 219-146-3. This chemical's molecular formula is C₁₀H₈O₃ and molecular weight is 176.17. What's more, its IUPAC name is 6-Hydroxy-4-methylchromen-2-one. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, ensure the work place is well-ventilated.Meanwhile, it should avoid contact with oxidant, ignition source.

Physical properties about the 2H-1-Benzopyran-2-one,6-hydroxy-4-methyl- are: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 19.51; (6)ACD/BCF (pH 7.4): 19.07; (7)ACD/KOC (pH 5.5): 291.81; (8)ACD/KOC (pH 7.4): 285.23; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 46.35 cm³; (15)Molar Volume: 133.5 cm³; (16)Surface Tension: 51.2 dyne/cm; (17)Density: 1.319 g/cm³; (18)Flash Point: 181.8 °C; (19)Enthalpy of Vaporization: 66.6 kJ/mol; (20)Boiling Point: 391.4 °C at 760 mmHg; (21)Vapour Pressure: 1.1E-06 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 1-(2,5-Dihydroxy-phenyl)-ethanone with (Triphenyl-l5-phosphanylidene)-acetic acid ethyl ester at heating. The reaction needs solvent Benzene. The reaction time is 54 hours. The yield is about 21 %.

Uses: it is used to produce other chemicals. For example, it is used to produce Methyl-carbamic acid 4-methyl-2-oxo-2H-chromen-6-yl ester. This reaction needs reagent POCl₃. Other condition of this reaction is reaction time of 10 hours at 60 °C. The yield is about 30 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C/2Oc1ccc(O)cc1\C(=C\2)C
(2) InChI: InChI=1/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3
(3) InChIKey: IRUHWRSITUYICV-UHFFFAOYAM