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80151-33-3

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Basic Information
CAS No.: 80151-33-3
Name: 3-(3-CHLOROPHENYL)PROP-2-YN-1-OL
Article Data: 15
Molecular Structure:
Molecular Structure of 80151-33-3 (3-(3-CHLOROPHENYL)PROP-2-YN-1-OL)
Formula: C9H7ClO
Molecular Weight: 166.607
Synonyms: 3-(3-CHLOROPHENYL)PROP-2-YN-1-OL;AKOS PRN-0002
Density: 1.26 g/cm3
Boiling Point: 285.8 °C at 760 mmHg
Flash Point: 126.6 °C
Hazard Symbols: IrritantXi
PSA: 20.23000
LogP: 1.68380
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Specification

The 2-Propyn-1-ol,3-(3-chlorophenyl)- is an organic compound with the formula C9H7ClO. With the CAS registry number 80151-33-3, the systematic name of this chemical is 3-(3-chlorophenyl)prop-2-yn-1-ol.

Physical properties about 2-Propyn-1-ol,3-(3-chlorophenyl)- are: (1)ACD/LogP: 2.92; (2)ACD/LogD (pH 5.5): 2.92; (3)ACD/LogD (pH 7.4): 2.92; (4)ACD/BCF (pH 5.5): 97.44; (5)ACD/BCF (pH 7.4): 97.44; (6)ACD/KOC (pH 5.5): 922.9; (7)ACD/KOC (pH 7.4): 922.9; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.601; (13)Molar Refractivity: 45.01 cm3; (14)Molar Volume: 131.3 cm3; (15)Polarizability: 17.84×10-24cm3; (16)Surface Tension: 53.5 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 126.6 °C; (19)Enthalpy of Vaporization: 55.43 kJ/mol; (20)Boiling Point: 285.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00128 mmHg at 25°C.

Preparation: this chemical can be prepared by prop-2-yn-1-ol and 1-chloro-3-iodo-benzene. This reaction will need reagent diethylamine and catalyst dichlorobis(triphenylphosphine)palladium(II), copper(I) iodide. The reaction time is 5 hours at ambient temperature. The yield is about 78%.

Uses of 2-Propyn-1-ol,3-(3-chlorophenyl)-: it can be used to produce 2-[3-(3-chloro-phenyl)-prop-2-ynyloxy]-isoindole-1,3-dione at ambient temperature. It will need reagent diethyl azodicarboxylate, Ph3P and solvent tetrahydrofuran with reaction time of 24 hours. The yield is about 52%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(C#CCO)ccc1
(2)InChI: InChI=1/C9H7ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,11H,6H2
(3)InChIKey: JSWQDMZGLWMJEG-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H7ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,11H,6H2
(5)Std. InChIKey: JSWQDMZGLWMJEG-UHFFFAOYSA-N