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116509-98-9

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Basic Information
CAS No.: 116509-98-9
Name: 3-(2-BROMOPHENYL)PROP-2-YN-1-OL
Article Data: 24
Molecular Structure:
Molecular Structure of 116509-98-9 (3-(2-BROMOPHENYL)PROP-2-YN-1-OL)
Formula: C9H7BrO
Molecular Weight: 211.058
Synonyms: 3-(2-Bromophenyl)propargylalcohol;
Density: 1.58 g/cm3
Boiling Point: 303.1 °C at 760 mmHg
Flash Point: 137.1 °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-(2-bromophenyl)-, with the CAS registry number of 116509-98-9, is also known as 3-(2-Bromo-phenyl)-prop-2-yn-1-ol. This chemical's molecular formula is C9H7BrO and molecular weight is 211.06. What's more, its systematic name is called 3-(2-Bromophenyl)prop-2-yn-1-ol. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 2-Propyn-1-ol, 3-(2-bromophenyl)- are: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.1; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 132.74; (6)ACD/BCF (pH 7.4): 132.74; (7)ACD/KOC (pH 5.5): 1151.46; (8)ACD/KOC (pH 7.4): 1151.46; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 47.9 cm3; (15)Molar Volume: 133.2 cm3; (16)Surface Tension: 58.9 dyne/cm; (17)Density: 1.58 g/cm3; (18)Flash Point: 137.1 °C; (19)Enthalpy of Vaporization: 57.38 kJ/mol; (20)Boiling Point: 303.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000418 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccccc1C#CCO
(2) InChI: InChI=1/C9H7BrO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,7H2
(3) InChIKey: CLQNOYLPM-UHFFFAOYAU