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| CAS No.: | 67515-59-7 |
|---|---|
| Name: | 4-Fluoro-3-(trifluoromethyl)benzonitrile |
| Article Data: | 4 |
| Molecular Structure: | |
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|
|
| Formula: | C8H3F4N |
| Molecular Weight: | 189.112 |
| Synonyms: | 3-Trifluoromethyl-4-fluorobenzonitrile;2-Fluoro-5-cyanobenzotrifluoride; |
| Density: | 1.37 g/cm3 |
| Melting Point: | 66 °C |
| Boiling Point: | 202.5 °C at 760 mmHg |
| Flash Point: | 96.5 °C |
| Solubility: | Insoluble in water. |
| Appearance: | off white crystalline |
| Hazard Symbols: |
 T, Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39-45 |
| PSA: | 23.79000 |
| LogP: | 2.71618 |
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Specification
The Benzonitrile,4-fluoro-3-(trifluoromethyl)- with the CAS number 67515-59-7 is also called 3-Trifluoromethyl-4-fluorobenzonitrile. Both the systematic name and IUPAC name are 4-fluoro-3-(trifluoromethyl)benzonitrile. Its molecular formula is C8H3F4N. This chemical belongs to the following product categories: (1)Blocks; (2)Carboxes; (3)FluoroCompounds; (4)Aromatic Nitriles; (5)Miscellaneous; (6)Benzotrifluoride Series.
The properties of the Benzonitrile,4-fluoro-3-(trifluoromethyl)- are: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 57.85; (6)ACD/BCF (pH 7.4): 57.85; (7)ACD/KOC (pH 5.5): 635.45; (8)ACD/KOC (pH 7.4): 635.45; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 36.42 cm3; (15)Molar Volume: 137.1 cm3; (16)Polarizability: 14.43×10-24cm3; (17)Surface Tension: 30.4 dyne/cm; (18)Enthalpy of Vaporization: 43.88 kJ/mol; (19)Vapour Pressure: 0.291 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. Finally in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(C#N)ccc1F
(2)InChI: InChI=1/C8H3F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
(3)InChIKey: CQZQCORFYSSCFY-UHFFFAOYAF