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170859-80-0

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Basic Information
CAS No.: 170859-80-0
Name: 3-(3-BROMOPHENYL)PROP-2-YN-1-OL
Article Data: 12
Molecular Structure:
Molecular Structure of 170859-80-0 (3-(3-BROMOPHENYL)PROP-2-YN-1-OL)
Formula: C9H7BrO
Molecular Weight: 211.058
Synonyms: 3-(3-Bromophenyl)-2-propyn-1-ol;
Density: 1.58g/cm3
Boiling Point: 304.2 °C at 760 mmHg
Flash Point: 137.8 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 20.23000
LogP: 1.79290
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Specification

The 2-Propyn-1-ol,3-(3-bromophenyl)-, with CAS registry number 170859-80-0, has the systematic name of 3-(3-bromophenyl)prop-2-yn-1-ol. Besides this, it is also called 3-(3-Bromophenyl)-2-propyn-1-ol. And the chemical formula of this chemical is C9H7BrO.

Physical properties of 2-Propyn-1-ol,3-(3-bromophenyl)-: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 9.23 Å2; (7)Index of Refraction: 1.638; (8)Molar Refractivity: 47.9 cm3; (9)Molar Volume: 133.2 cm3; (10)Polarizability: 18.99×10-24cm3; (11)Surface Tension: 58.9 dyne/cm; (12)Density: 1.58 g/cm3; (13)Flash Point: 137.8 °C; (14)Enthalpy of Vaporization: 57.5 kJ/mol; (15)Boiling Point: 304.2 °C at 760 mmHg; (16)Vapour Pressure: 0.000389 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(C#CCO)ccc1
(2)InChI: InChI=1/C9H7BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,11H,6H2
(3)InChIKey: UNSAJINGUOTTRA-UHFFFAOYAX