2,5-DIMETHYL-3-FUROIC ACID

The 3-Furancarboxylic acid,2,5-dimethyl-, with the CAS registry number 636-44-2, is also known as 2,5-Dimethyl-3-furoic acid. It belongs to the product categories of Carboxylic Acids; Furans, Benzofurans & Dihydrobenzofurans; Carboxylic Acids; Furans, Benzofurans & Dihydrobenzofurans. Its EINECS registry number is 211-257-5. This chemical's molecular formula is C₇H₈O₃ and molecular weight is 140.14. Its IUPAC name is called 2,5-dimethylfuran-3-carboxylic acid. The chemical which is white to faint yellow crystalline powder should be sealed and stored in cool and dry place.

Physical properties of 3-Furancarboxylic acid,2,5-dimethyl-: (1)ACD/LogP: 1.95; (2)ACD/LogD (pH 5.5): 0.96; (3)ACD/LogD (pH 7.4): -0.72; (4)ACD/BCF (pH 5.5): 1.83; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 28.15; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.51; (12)Molar Refractivity: 35.13 cm³; (13)Molar Volume: 117.3 cm³; (14)Surface Tension: 42 dyne/cm; (15)Density: 1.194 g/cm³; (16)Flash Point: 99.3 °C; (17)Enthalpy of Vaporization: 50.46 kJ/mol; (18)Boiling Point: 240.6 °C at 760 mmHg; (19)Vapour Pressure: 0.0204 mmHg at 25°C.

Uses of 3-Furancarboxylic acid,2,5-dimethyl-: it can be used to produce 2-(3,3-bis-ethylsulfanyl-2-trifluoromethyl-allyl)-5-methyl-furan-3-carboxylic acid at temperature of -78 - 20 °C. This reaction will need reagent n-butyl lithium, amine and solvent tetrahydrofuran. The yield is about 39%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C(O1)C)C(=O)O
(2)InChI: InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
(3)InChIKey: CNTHHNPBADVTRY-UHFFFAOYSA-N