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Benzonitrile,2-fluoro-6-(1H-pyrrol-1-yl)-

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Name

Benzonitrile,2-fluoro-6-(1H-pyrrol-1-yl)-

EINECS N/A
CAS No. 148901-51-3 Density 1.14 g/cm3
PSA 28.72000 LogP 2.48808
Solubility N/A Melting Point 67 °C
Formula C11H7FN2 Boiling Point 328.2 °C at 760 mmHg
Molecular Weight 186.188 Flash Point 152.3 °C
Transport Information N/A Appearance N/A
Safety 23-36/37/39 Risk Codes 10-20/21/22-36/37/38
Molecular Structure Molecular Structure of 148901-51-3 (N-(2-CYANO-3-FLUOROPHENYL)PYRROLE) Hazard Symbols IrritantXi
Synonyms

2-Fluoro-6-(1-pyrrolyl)benzonitrile;

Article Data 2

Benzonitrile,2-fluoro-6-(1H-pyrrol-1-yl)- Specification

The Benzonitrile,2-fluoro-6-(1H-pyrrol-1-yl)-, with the CAS registry number 148901-51-3, is also known as 2-Fluoro-6-(1H-pyrrol-1-yl)benzonitrile. This chemical's molecular formula is C11H7FN2 and molecular weight is 186.19. What's more, its IUPAC name is called 2-Fluoro-6-pyrrol-1-ylbenzonitrile.

Physical properties about Benzonitrile,2-fluoro-6-(1H-pyrrol-1-yl)- are: (1)ACD/LogP: 2.37; (2) of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 37.15; (6)ACD/BCF (pH 7.4): 37.15; (7)ACD/KOC (pH 5.5): 462.81; (8)ACD/KOC (pH 7.4): 462.81; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 28.72 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 53.88 cm3; (15)Molar Volume: 163 cm3; (16)Polarizability: 21.36×10-24 cm3; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 152.3 °C; (20)Enthalpy of Vaporization: 57.05 kJ/mol; (21)Boiling Point: 328.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000193 mmHg at 25 °C.

Uses of Benzonitrile,2-fluoro-6-(1H-pyrrol-1-yl)-: it can be used to produce other chemicals. For example, it is used to produce 2-(3-methoxy-phenoxy)-6-pyrrol-1-yl-benzonitrile with 3-methoxy-phenol. The reaction occurs with reagents KF*Al2O3 and 18-crown-6 and other condition of heating for 18 hours. The solvent of this reaction is acetonitrile. The yield is 98 %. The reaction equation is as followed:

Benzonitrile,2-fluoro-6-(1H-pyrrol-1-yl)- can be used to produce 2-(3-methoxy-phenoxy)-6-pyrrol-1-yl-benzonitrile with 3-methoxy-phenol.

When you are dealing with this chemical, you should be very careful. This chemical is irritanting to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. Besides, it is flammable. What’s more, you should not breathe gas, fumes, vapour and spray. You also should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cccc(c1C#N)n2cccc2
(2) InChI: InChI=1/C11H7FN2/c12-10-4-3-5-11(9(10)8-13)14-6-1-2-7-14/h1-7H
(3) InChIKey: NPZSWZGYPPDMFS-UHFFFAOYAJ

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