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| CAS No.: | 51690-26-7 |
|---|---|
| Name: | 6-Formaldehydecoumarin |
| Molecular Structure: | |
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|
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| Formula: | C10H6O3 |
| Molecular Weight: | 174.156 |
| Synonyms: | 2-Oxo-2H-chromene-6-carboxaldehyde;6-Formylcoumarin;Coumarin-6-carboxaldehyde; |
| Density: | 1.352 g/cm3 |
| Melting Point: | 192-194 °C |
| Boiling Point: | 383.1 °C at 760 mmHg |
| Flash Point: | 176 °C |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 47.28000 |
| LogP: | 1.60550 |
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Specification
The 6-Formaldehydecoumarin, with the CAS registry number 51690-26-7, is also known as 2H-1-Benzopyran-6-carboxaldehyde, 2-oxo-. Its molecular formula is C10H6O3 and its IUPAC name is 2-oxochromene-6-carbaldehyde.
Other characteristics of the 6-Formaldehydecoumarin can be summarised as followings: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): 0.81; (5)ACD/BCF (pH 5.5): 2.44; (6)ACD/BCF (pH 7.4): 2.44; (7)ACD/KOC (pH 5.5): 65.85; (8)ACD/KOC (pH 7.4): 65.85; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 46.51 cm3; (15)Molar Volume: 128.7 cm3; (16)Polarizability: 18.44×10-24cm3; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.352 g/cm3; (19)Flash Point: 176 °C; (20)Enthalpy of Vaporization: 63.16 kJ/mol; (21)Boiling Point: 383.1 °C at 760 mmHg; (22)Vapour Pressure: 4.51E-06 mmHg at 25°C.
Uses of the 6-Formaldehydecoumarin: It could react with phenylacetic acid to obtain the 3-(2-oxo-2H-chromen-6-yl)-2-phenyl-acrylic acid. This reaction needs the reagent of acetic acid anhydride, and the solvent of triethylamine. The yield is 36.0 %. In addition, this reaction should be taken for 5 hours by heating. The type of the reaction is knoevenagel condensation.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=Cc2ccc1OC(=O)/C=C\c1c2
2.InChI: InChI=1/C10H6O3/c11-6-7-1-3-9-8(5-7)2-4-10(12)13-9/h1-6H
3.InChIKey: RQCHYJGDSCWRSQ-UHFFFAOYAA