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CAS No.: | 5527-91-3 |
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Name: | 6-ETHYLCHROMONE-2-CARBOXYLIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C12H10O4 |
Molecular Weight: | 218.21 |
Synonyms: | 6-Ethylchromone-2-carboxylic acid; |
Density: | 1.362 g/cm3 |
Melting Point: | 217-220 °C |
Boiling Point: | 373.5 °C at 760 mmHg |
PSA: | 67.51000 |
LogP: | 2.05360 |
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The 4H-1-Benzopyran-2-carboxylicacid, 6-ethyl-4-oxo-, with the CAS registry number of 5527-91-3, is also known as 6-Ethylchromone-2-carboxylic acid. Its molecular formula is C12H10O4 and molecular weight is 218.21. What's more, its IUPAC name is 6-Ethyl-4-oxochromene-2-carboxylic acid.
Physical properties about the 4H-1-Benzopyran-2-carboxylicacid, 6-ethyl-4-oxo- are: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.4; (4)ACD/LogD (pH 7.4): -1.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 55.41 cm3; (15)Molar Volume: 160.1 cm3; (16)Surface Tension: 58.2 dyne/cm; (17)Density: 1.362 g/cm3; (18)Flash Point: 147.1 °C; (19)Enthalpy of Vaporization: 65.48 kJ/mol; (20)Boiling Point: 373.5 °C at 760 mmHg; (21)Vapour Pressure: 3.07E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1c2c(O/C(=C/1)C(=O)O)ccc(c2)CC
(2) InChI: InChI=1/C12H10O4/c1-2-7-3-4-10-8(5-7)9(13)6-11(16-10)12(14)15/h3-6H,2H2,1H3,(H,14,15)
(3) InChIKey: IUJCKZLNEJLXBC-UHFFFAOYAR