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| CAS No.: | 53518-14-2 |
|---|---|
| Name: | COUMARIN 152 |
| Article Data: | 1 |
| Molecular Structure: | |
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|
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| Formula: | C12H10F3NO2 |
| Molecular Weight: | 243.185 |
| Synonyms: | 4-(Trifluoromethyl)-7-(dimethylamino)coumarin;7-(Dimethylamino)-4-(trifluoromethyl)coumarin;C 152;C 152 dye;C 485;Coumarin 152;Coumarin 485; |
| EINECS: | 258-598-6 |
| Density: | 1.381g/cm3 |
| Melting Point: | 147-149 °C(lit.) |
| Boiling Point: | 323.7 °C at 760 mmHg |
| Flash Point: | 149.6 °C |
| Hazard Symbols: |
 Xn;  Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36-37/39 |
| PSA: | 33.45000 |
| LogP: | 2.87780 |
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Specification
The Coumarin 152, with CAS registry number 53518-14-2, belongs to the following product category: Electronic. Its systematic name and its IUPAC name are the same, which is 7-(dimethylamino)-4-(trifluoromethyl)-2H-chromen-2-one. This chemical is a kind of yellow crystalline powder. And this chemical should be stored in cool, dry place in tightly closed containers. And you should ensure good ventilation/exhaustion at the workplace.
Physical properties of Coumarin 152: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.6; (4)ACD/LogD (pH 7.4): 3.6; (5)ACD/BCF (pH 5.5): 321.18; (6)ACD/BCF (pH 7.4): 321.2; (7)ACD/KOC (pH 5.5): 2167.38; (8)ACD/KOC (pH 7.4): 2167.47; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 58.86 cm3; (15)Molar Volume: 186.1 cm3; (16)Polarizability: 23.33×10-24cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Enthalpy of Vaporization: 56.56 kJ/mol; (19)Vapour Pressure: 0.000258 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Coumarin 152 irritates to eyes, respiratory system and skin. This chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C=1c2c(OC(=O)C=1)cc(cc2)N(C)C
(2)InChI: InChI=1/C12H10F3NO2/c1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6H,1-2H3
(3)InChIKey: KDTAEYOYAZPLIC-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C12H10F3NO2/c1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6H,1-2H3
(5)Std. InChIKey: KDTAEYOYAZPLIC-UHFFFAOYSA-N