Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2-Fluorobenzoylacetonitrile |
EINECS | N/A |
CAS No. | 31915-26-1 | Density | 1.207 g/cm3 |
PSA | 40.86000 | LogP | 1.92208 |
Solubility | N/A | Melting Point |
60-62 °C |
Formula | C9H6FNO | Boiling Point | 297.3 °C at 760 mmHg |
Molecular Weight | 163.151 | Flash Point | 133.6 °C |
Transport Information | N/A | Appearance | yellow solid |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Acetonitrile,(o-fluorobenzoyl)- (8CI);3-(2-Fluorophenyl)-3-oxo-propionitrile;3-(2-Fluorophenyl)-3-oxopropanenitrile;3-Oxo-3-(2-fluorophenyl)propanenitrile;o-Fluoro-w-cyanoacetophenone;o-Fluorobenzoylacetonitrile;o-Fluorophenacyl cyanide; |
Article Data | 9 |
The IUPAC name of 2-Fluorobenzoylacetonitrile is 3-(2-fluorophenyl)-3-oxopropanenitrile. With the CAS registry number 31915-26-1, it is also named as Benzenepropanenitrile, 2-fluoro-β-oxo-. The product's categories are Multisubstituted Benzene; Aromatics Compounds; Aromatics. Besides, it is yellow solid. In addition, its molecular formula is C9H6FNO and molecular weight is 163.15.
The other characteristics of this product can be summarized as: (1)#H bond acceptors: 2; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 2; (4)XLogP3-AA: 1.6; (5)Rotatable Bond Count: 2; (6)Tautomer Count: 2; (7)Exact Mass: 163.043342; (8)MonoIsotopic Mass: 163.043342; (9)Topological Polar Surface Area: 40.9; (10)Heavy Atom Count: 12; (11)Complexity: 218; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 40.82 cm3; (15)Molar Volume: 135 cm3; (16)Polarizability: 16.18×10-24cm3; (17)Surface Tension: 43.9 dyne/cm; (18)Density: 1.207 g/cm3; (19)Flash Point: 133.6 °C; (20)Melting Point: 60-62 °C; (21)Enthalpy of Vaporization: 53.72 kJ/mol; (22)Boiling Point: 297.3 °C at 760 mmHg; (23)Vapour Pressure: 0.00136 mmHg at 25 °C.
Preparation of 2-Fluorobenzoylacetonitrile: this chemical can be prepared by o-Fluorbenzoacetodinitril.
This reaction needs conc. aq. HCl. The yield is 92 %.
Uses of 2-Fluorobenzoylacetonitrile: it can react with [1,4]Dithiane-2,5-diol to get (2-Amino-thiophen-3-yl)-(2-fluoro-phenyl)-methanone.
This reaction needs Et3N and Ethanol at temperature of 50 °C for 15 hours. The yield is 58 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccccc1F)CC#N
(2)InChI: InChI=1/C9H6FNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
(3)InChIKey: WNDLOBWBYQHDQY-UHFFFAOYAA