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| CAS No.: | 50594-78-0 |
|---|---|
| Name: | 5-FLUORO-2-NITROBENZONITRILE |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C7H3FN2O2 |
| Molecular Weight: | 166.111 |
| Synonyms: | 2-Nitro-5-fluorobenzenecarbonitrile;3-Fluoro-6-nitrobenzonitrile;5-Fluoro-2-nitrobenzenecarbonitrile; |
| EINECS: | 642-493-0 |
| Density: | 1.419 g/cm3 |
| Melting Point: | 84-88 °C |
| Boiling Point: | 302.9 °C at 760 mmHg |
| Flash Point: | 137 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22 |
| Safety: | 26-36/37/39 |
| PSA: | 69.61000 |
| LogP: | 2.12878 |
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Specification
The Benzonitrile,5-fluoro-2-nitro-, with the CAS registry number 50594-78-0, has the systematic name and IUPAC name of 5-fluoro-2-nitrobenzonitrile. It belongs to the following product categories: Blocks; Carboxes; FluoroCompounds; Nitro Compounds; Aromatic Nitriles; Nitrile. And the molecular formula of the chemical is C7H3FN2O2.
The characteristics of Benzonitrile,5-fluoro-2-nitro- are as followings: (1)ACD/LogP: 0.95; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 69.61 Å2; (7)Index of Refraction: 1.553; (8)Molar Refractivity: 37.46 cm3; (9)Molar Volume: 117 cm3; (10)Polarizability: 14.85×10-24cm3; (11)Surface Tension: 54 dyne/cm; (12)Density: 1.41 g/cm3; (13)Flash Point: 137 °C; (14)Enthalpy of Vaporization: 54.32 kJ/mol; (15)Boiling Point: 302.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00096 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1c(C#N)cc(F)cc1
(2)InChI: InChI=1/C7H3FN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H
(3)InChIKey: VCEQYKYTIDJWTD-UHFFFAOYAZ