2-ETHYNYL-PHENOL

The Phenol, 2-ethynyl-, with the CAS registry number 5101-44-0, has the systematic name and IUPAC name of 2-ethynylphenol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₈H₆O.

The characteristics of Phenol, 2-ethynyl- are as followings: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.82; (6)ACD/BCF (pH 7.4): 10.2; (7)ACD/KOC (pH 5.5): 191.3; (8)ACD/KOC (pH 7.4): 180.45; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 35.34 cm³; (15)Molar Volume: 104.7 cm³; (16)Polarizability: 14.01×10^-24cm³; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.12 g/cm³; (19)Flash Point: 87.4 °C; (20)Enthalpy of Vaporization: 45.5 kJ/mol; (21)Boiling Point: 200.9 °C at 760 mmHg; (22)Vapour Pressure: 0.223 mmHg at 25°C.  

Preparation of Phenol, 2-ethynyl-: This chemical can be prepared by benzofuran. The reaction will need reagent sodium and pyridine, and temperature 180°C. 

Uses of Phenol, 2-ethynyl-: It can react with 3,4-dihydro-2H-pyran to produce 2-(2-ethynylphenoxy)-3,4,5,6-tetrahydro-2H-pyran. This reaction will need reagent conc. aq. HCl, and the menstruum ethyl acetate. The reaction time is 48 hours with temperature of 50°C, and the yield is about 91%.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C#Cc1ccccc1O
(2)InChI: InChI=1/C8H6O/c1-2-7-5-3-4-6-8(7)9/h1,3-6,9H
(3)InChIKey: KTLQDZRFPKXZSB-UHFFFAOYAN