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| CAS No.: | 17422-74-1 |
|---|---|
| Name: | CHROMONE-3-CARBOXALDEHYDE |
| Article Data: | 87 |
| Molecular Structure: | |
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| Formula: | C10H6O3 |
| Molecular Weight: | 174.156 |
| Synonyms: | 3-Formyl-4H-1-benzopyran-4-one;3-Formylchromone;4-Oxo-1-benzopyran-3-carboxaldehyde;4-Oxo-4H-1-benzopyran-3-carboxaldehyde;4-Oxo-4H-benzopyran-3-carboxaldehyde;4-Oxo-4H-chromene-3-carboxaldehyde;Chromon-3-carboxaldehyde;Chromone-3-aldehyde;Chromone-3-carboxaldehyde;NSC 291317; |
| EINECS: | 241-451-5 |
| Density: | 1.431 g/cm3 |
| Melting Point: | 151-153 °C(lit.) |
| Boiling Point: | 303.1 °C at 760 mmHg |
| Flash Point: | 134.7 °C |
| Appearance: | orange crystalline powder |
| Hazard Symbols: |
 Xi
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| Safety: | 24/25 |
| PSA: | 47.28000 |
| LogP: | 1.60550 |
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Specification
The 4H-1-Benzopyran-3-carboxaldehyde,4-oxo-, with the CAS registry number 17422-74-1 and EINECS registry number 241-451-5, has the systematic name of 4-oxo-4H-chromene-3-carbaldehyde. It is a kind of air sensitive chemical, and belongs to the product category of Chromones. And the molecular formula of the chemical is C10H6O3. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes. Besides, it should be stored in the refrigerator.
The characteristics of 4H-1-Benzopyran-3-carboxaldehyde,4-oxo- are as followings: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.87; (5)ACD/BCF (pH 5.5): 2.68; (6)ACD/BCF (pH 7.4): 2.68; (7)ACD/KOC (pH 5.5): 70.44; (8)ACD/KOC (pH 7.4): 70.44; (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: 1.687; (14)Molar Refractivity: 46.37 cm3; (15)Molar Volume: 121.6 cm3; (16)Polarizability: 18.38 10-24cm3; (17)Surface Tension: 69.1 dyne/cm; (18)Density: 1.431 g/cm3; (19)Flash Point: 134.7 °C; (20)Enthalpy of Vaporization: 54.34 kJ/mol; (21)Boiling Point: 303.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000951 mmHg at 25°C.
Uses of 4H-1-Benzopyran-3-carboxaldehyde,4-oxo-: It can react with piperidine to produce 2-b-Piperidinoacrylylphenol. This reaction will need menstruum ethanol. The reaction time is 3 hours with heating, and the yield is about 55%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C\1c2c(O/C=C/1C=O)cccc2
(2)InChI: InChI=1/C10H6O3/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-6H
(3)InChIKey: FSMYWBQIMDSGQP-UHFFFAOYAJ