4H-1-Benzopyran-2-carboxylicacid, 6-ethyl-4-oxo- supplier

Name
6-ETHYLCHROMONE-2-CARBOXYLIC ACID
EINECS
CAS No. 5527-91-3
Article Data3
CAS DataBase
Density 1.362 g/cm³
Solubility
Melting Point 217-220 °C
Formula C₁₂H₁₀O₄
Boiling Point 373.5 °C at 760 mmHg
Molecular Weight 218.21
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 6-Ethylchromone-2-carboxylic acid;
PSA 67.51000
LogP 2.05360

4H-1-Benzopyran-2-carboxylicacid, 6-ethyl-4-oxo- Specification

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

Product Name

6-ETHYLCHROMONE-2-CARBOXYLIC ACID

4H-1-Benzopyran-2-carboxylicacid, 6-ethyl-4-oxo- Specification

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