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3-Formyl-6-isopropylchromone

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Name

3-Formyl-6-isopropylchromone

EINECS 624-175-3
CAS No. 49619-58-1 Density 1.259 g/cm3
PSA 47.28000 LogP 2.72890
Solubility N/A Melting Point 98-100 °C(lit.)
Formula C13H12O3 Boiling Point 339.8 °C at 760 mmHg
Molecular Weight 216.236 Flash Point 150.2 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 49619-58-1 (3-Formyl-6-isopropylchromone) Hazard Symbols IrritantXi
Synonyms

6-Isopropylchromone-3-carboxaldehyde;4-Oxo-6-(propan-2-yl)-4H-chromene-3-carbaldehyde;4H-1-Benzopyran-3-carboxaldehyde, 6-(1-methylethyl)-4-oxo-;6-(Methylethyl)-4-oxochromene-3-carbaldehyde;

Article Data 6

3-Formyl-6-isopropylchromone Specification

The 3-Formyl-6-isopropylchromone, with the CAS registry number 49619-58-1, is also known as 6-Isopropylchromone-3-carboxaldehyde. It belongs to the product category of Miscellaneous. This chemical's molecular formula is C13H12O3 and molecular weight is 216.23. What's more, its systematic name is 4-oxo-6-(propan-2-yl)-4H-chromene-3-carbaldehyde. It should be sealed and stored in a cool and dry place. What's more, it should be protected from oxides, heat and fire.

Physical properties of 3-Formyl-6-isopropylchromone are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 43.37 Å2; (7)Index of Refraction: 1.622; (8)Molar Refractivity: 60.55 cm3; (9)Molar Volume: 171.7 cm3; (10)Surface Tension: 54.7 dyne/cm; (11)Density: 1.259 g/cm3; (12)Flash Point: 150.2 °C; (13)Enthalpy of Vaporization: 58.33 kJ/mol; (14)Boiling Point: 339.8 °C at 760 mmHg; (15)Vapour Pressure: 8.96E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by N,N-dimethyl-formamide, 6-Hydroxy-3-isopropyl-acetophenon at the temperature of 50 °C. This reaction will need reagent POCl3. It's Vilsmeier-Haack reaction. The yield is about 50%.

Uses of 3-Formyl-6-isopropylchromone: it can be used to produce 1-[3-(6-isopropyl-4-oxo-4H-1-benzopyran)methylene]-4-hydroxysemicarbazide by heating. It will need solvent methanol with the reaction time of 24 hours. The yield is about 83%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c2c(O/C=C/1C=O)ccc(c2)C(C)C
(2)InChI: InChI=1S/C13H12O3/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-8H,1-2H3
(3)InChIKey: FRRYMYQANNFABF-UHFFFAOYSA-N

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