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| CAS No.: | 148901-51-3 |
|---|---|
| Name: | N-(2-CYANO-3-FLUOROPHENYL)PYRROLE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C11H7FN2 |
| Molecular Weight: | 186.188 |
| Synonyms: | 2-Fluoro-6-(1-pyrrolyl)benzonitrile; |
| Density: | 1.14 g/cm3 |
| Melting Point: | 67 °C |
| Boiling Point: | 328.2 °C at 760 mmHg |
| Flash Point: | 152.3 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 10-20/21/22-36/37/38 |
| Safety: | 23-36/37/39 |
| PSA: | 28.72000 |
| LogP: | 2.48808 |
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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:
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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