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| CAS No.: | 5101-44-0 |
|---|---|
| Name: | 2-ETHYNYL-PHENOL |
| Article Data: | 28 |
| Molecular Structure: | |
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| Formula: | C8H6O |
| Molecular Weight: | 118.135 |
| Synonyms: | o-Ethynylphenol;o-Hydroxyphenylacetylene; |
| Density: | 1.12 g/cm3 |
| Melting Point: | 19 °C |
| Boiling Point: | 200.9 °C at 760 mmHg |
| Flash Point: | 87.4 °C |
| PSA: | 20.23000 |
| LogP: | 1.37350 |
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Specification
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