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| CAS No.: | 125647-79-2 |
|---|---|
| Name: | 4-HYDROXY-6-(TRIFLUOROMETHOXY)-2-(TRIFLUOROMETHYL)QUINOLINE |
| Molecular Structure: | |
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| Formula: | C11H5F6NO2 |
| Molecular Weight: | 297.15 |
| Synonyms: | 6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4(1H)-one; |
| Density: | 1.571 g/cm3 |
| Melting Point: | 229 °C |
| Boiling Point: | 299.083 °C at 760 mmHg |
| Flash Point: | 134.681 °C |
| Hazard Symbols: |
 Xi;  Xn
|
| Risk Codes: | 36/37/38-21/22 |
| Safety: | 36/37/39-22-26 |
| PSA: | 42.35000 |
| LogP: | 3.85780 |
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Specification
The 4-Quinolinol,6-(trifluoromethoxy)-2-(trifluoromethyl)-, with the CAS registry number 125647-79-2, has the systematic name of 6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4(1H)-one. It belongs to the product categories of Quinoline and Isoquinoline, and the molecular formula of the chemical is C11H5F6NO2.
The characteristics of 4-Quinolinol,6-(trifluoromethoxy)-2-(trifluoromethyl)- are as followings: (1)ACD/LogP: 5.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.26; (4)ACD/LogD (pH 7.4): 5.26; (5)ACD/BCF (pH 5.5): 5835.81; (6)ACD/BCF (pH 7.4): 5835.81; (7)ACD/KOC (pH 5.5): 17272.97; (8)ACD/KOC (pH 7.4): 17272.97; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 53.42 cm3; (15)Molar Volume: 193.5 cm3; (16)Polarizability: 21.18×10-24cm3; (17)Surface Tension: 30.7 dyne/cm; (18)Density: 1.535 g/cm3; (19)Flash Point: 102.1 °C; (20)Enthalpy of Vaporization: 48.24 kJ/mol; (21)Boiling Point: 245.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0289 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful in contact with skin and if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)Oc2ccc1c(C(=O)\C=C(/N1)C(F)(F)F)c2
(2)InChI: InChI=1/C11H5F6NO2/c12-10(13,14)9-4-8(19)6-3-5(20-11(15,16)17)1-2-7(6)18-9/h1-4H,(H,18,19)
(3)InChIKey: FOSLEIYRFCRULX-UHFFFAOYAE