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| CAS No.: | 80517-21-1 |
|---|---|
| Name: | 4-FLUORO-2-NITROBENZONITRILE |
| Article Data: | 7 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H3FN2O2 |
| Molecular Weight: | 166.111 |
| Synonyms: | 2-Nitro-4-fluorobenzenecarbonitrile;4-Fluoro-2-nitrobenzonitrile; |
| Density: | 1.41 g/cm3 |
| Melting Point: | 71 °C |
| Boiling Point: | 311.6 °C at 760 mmHg |
| Flash Point: | 142.2 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 69.61000 |
| LogP: | 2.12878 |
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Specification
The Benzonitrile,4-fluoro-2-nitro- with the CAS number 80517-21-1 is also called 2-Nitro-4-fluorobenzenecarbonitrile. The systematic name is 4-fluoro-2-nitrobenzonitrile. Its molecular formula is C7H3FN2O2. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Phenyls & Phenyl-Het. It is white to light yellow crystal powder.
The properties of the Benzonitrile,4-fluoro-2-nitro- are: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 5.5; (6)ACD/BCF (pH 7.4): 5.5; (7)ACD/KOC (pH 5.5): 117.9; (8)ACD/KOC (pH 7.4): 117.9; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 37.46 cm3; (15)Molar Volume: 117 cm3; (16)Polarizability: 14.85×10-24cm3; (17)Surface Tension: 54 dyne/cm; (18)Enthalpy of Vaporization: 55.25 kJ/mol; (19)Vapour Pressure: 0.000559 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(cc(F)cc1)[N+]([O-])=O
(2)InChI: InChI=1/C7H3FN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H
(3)InChIKey: MNEAKKQYFSYZEU-UHFFFAOYAW