3-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PROP-2-YN-1-OL

The 2-Propyn-1-ol,3-[3,5-bis(trifluoromethyl)phenyl]-, with the CAS registry number 81613-61-8, is also known as 3,5-Bis(trifluoro-methyl) phenyl propargyl alcohol. This chemical's molecular formula is C₁₁H₆F₆O and molecular weight is 268.16. What's more, its systematic name is 3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-ol.

Physical properties of 2-Propyn-1-ol,3-[3,5-bis(trifluoromethyl)phenyl]- are: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 415.24; (6)ACD/BCF (pH 7.4): 415.24; (7)ACD/KOC (pH 5.5): 2604.86; (8)ACD/KOC (pH 7.4): 2604.85; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 50.16 cm³; (15)Molar Volume: 183.9 cm³; (16)Polarizability: 19.88×10^-24 cm³; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 1.45 g/cm³; (19)Flash Point: 99.4 °C; (20)Enthalpy of Vaporization: 50.48 kJ/mol; (21)Boiling Point: 240.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0202 mmHg at 25°C.

Uses of 2-Propyn-1-ol,3-[3,5-bis(trifluoromethyl)phenyl]-: it can be used to produce acetic acid 3-(3,5-bis-trifluoromethyl-phenyl)-prop-2-ynyl ester by heating. It will need reagent 2-cyano-3-(3-nitrophenyl)thioacrylamide with the reaction time of 48 hours. The yield is about 60%.

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 contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C#CCO
(2)InChI: InChI=1S/C11H6F6O/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h4-6,18H,3H2
(3)InChIKey: UWJBHKXJMSHKKD-UHFFFAOYSA-N