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Name |
1-Ethynylisoquinoline |
EINECS | 604-604-1 |
CAS No. | 86520-96-9 | Density | 1.136 g/cm3 |
PSA | 12.89000 | LogP | 2.21610 |
Solubility | N/A | Melting Point |
56-57 °C |
Formula | C11H7N | Boiling Point | 298.066 °C at 760 mmHg |
Molecular Weight | 153.06 | Flash Point | 129.095 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Isoquinoline, 1-ethynyl-; |
Article Data | 2 |
1-Ethynylisoquinoline is an organic compound with the formula C11H7N, and its systematic name is the same with the product name. With the CAS registry number 86520-96-9, it is also named as Isoquinoline, 1-ethynyl-. In addition, the molecular weight is 153.06.
Physical properties of 1-Ethynylisoquinoline are: (1)ACD/LogP: 2.339; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 35.21; (6)ACD/BCF (pH 7.4): 35.27; (7)ACD/KOC (pH 5.5): 445.15; (8)ACD/KOC (pH 7.4): 445.95; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 49.17 cm3; (15)Molar Volume: 134.783 cm3; (16)Polarizability: 19.492×10-24cm3; (17)Surface Tension: 52.96 dyne/cm; (18)Density: 1.136 g/cm3; (19)Flash Point: 129.095 °C; (20)Enthalpy of Vaporization: 51.644 kJ/mol; (21)Boiling Point: 298.066 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-trimethylsilanylethynyl-isoquinoline at the ambient temperature. This reaction will need reagent aq. KOH and solvent methanol with the reaction time of 3 hours. The yield is about 71%.
Uses of 1-Ethynylisoquinoline: it can be used to produce 1-[1]isoquinolyl-ethanone by heating. It will need reagents H2O, HgSO4, conc. H2SO4 and solvent acetone with the reaction time of 2 hours. The yield is about 75%.
You can still convert the following datas into molecular structure:
(1)SMILES: C#Cc1c2ccccc2ccn1
(2)Std. InChI: InChI=1S/C11H7N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h1,3-8H
(3)Std. InChIKey: PTRWXSTUHSTRHM-UHFFFAOYSA-N