6-METHYLCHROMONE-2-CARBOXYLIC ACID

The 4H-1-Benzopyran-2-carboxylicacid, 6-methyl-4-oxo-, with the CAS registry number of 5006-44-0, is also known as 6-Methylchromone-2-Carboxylic Acid. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzopyrans; Building Blocks; Heterocyclic Building Blocks. Its molecular formula is C₁₁H₈O₄ and molecular weight is 204.18. What's more, its IUPAC name is 6-Methyl-4-oxo-4H-chromene-2-carboxylic. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about the 4H-1-Benzopyran-2-carboxylicacid, 6-methyl-4-oxo- are: (1)ACD/LogP: 2.11; (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: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 52.6 Å²; (11)Index of Refraction: 1.623; (12)Molar Refractivity: 50.69 cm³; (13)Molar Volume: 143.6 cm³; (14)Surface Tension: 61.6 dyne/cm; (15)Density: 1.421 g/cm³; (16)Flash Point: 148.4 °C; (17)Enthalpy of Vaporization: 64.74 kJ/mol; (18)Boiling Point: 367.2 °C at 760 mmHg; (19)Vapour Pressure: 4.89E-06 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 5-(2-Hdroxy-5-methylphenyl)-3-isoxazolecarboxylic acid. This reaction needs reagent NaOH. The reaction time is 48 h. The yield is about 83 %.

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\1c2c(O/C(=C/1)C(=O)O)ccc(c2)C
(2) InChI: InChI=1/C11H8O4/c1-6-2-3-9-7(4-6)8(12)5-10(15-9)11(13)14/h2-5H,1H3,(H,13,14)
(3) InChIKey: RKIDLZFIIVDZNX-UHFFFAOYAX