2H-1-Benzopyran-2-one,7-(ethylamino)-4-(trifluoromethyl)- (52840-38-7)

The Coumarin 500, with the CAS registry number 52840-38-7, is also known as 7-Ethylamino-4-trifluoromethylcoumarin. Its EINECS number is 258-216-8. This chemical's molecular formula is C₁₂H₁₀F₃NO₂ and molecular weight is 257.21. Its IUPAC name is called 7-(ethylamino)-4-(trifluoromethyl)chromen-2-one. This chemical is yellow fluffy powder or crystals.

Physical properties of Coumarin 500: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.19; (4)ACD/LogD (pH 7.4): 3.19; (5)ACD/BCF (pH 5.5): 156.98; (6)ACD/BCF (pH 7.4): 157.04; (7)ACD/KOC (pH 5.5): 1298.21; (8)ACD/KOC (pH 7.4): 1298.7; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.551; (13)Molar Refractivity: 58.79 cm³; (14)Molar Volume: 184.1 cm³; (15)Surface Tension: 43.2 dyne/cm; (16)Density: 1.396 g/cm³; (17)Melting Point: 158-159 °C; (18)Flash Point: 150.3 °C; (19)Enthalpy of Vaporization: 56.7 kJ/mol; (20)Boiling Point: 324.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000238 mmHg at 25°C.

Preparation of Coumarin 500: this chemical can be prepared by 4,4,4-trifluoro-3-oxo-butyric acid ethyl ester and 3-ethylamino-phenol. This reaction will need reagent ZnCl₂ and solvent ethanol. The reaction time is 12 hours. The yield is about 58%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is irritating to eyes, respiratory system and skin. In addition, it is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCNC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
(2)InChI: InChI=1S/C12H10F3NO2/c1-2-16-7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6,16H,2H2,1H3
(3)InChIKey: GZTMNDOZYLMFQE-UHFFFAOYSA-N