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| CAS No.: | 690-95-9 |
|---|---|
| Name: | 4,4,4-TRIFLUOROBUTYRONITRILE |
| Molecular Structure: | |
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|
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| Formula: | C4H4F3N |
| Molecular Weight: | 123.08 |
| Synonyms: | Butyronitrile,4,4,4-trifluoro- (6CI,7CI,8CI);4,4,4-Trifluorobutanenitrile; |
| Density: | 1.179 g/cm3 |
| Boiling Point: | 98 °C at 760 mmHg |
| Flash Point: | 13.1 °C |
| Hazard Symbols: |
 F;  T;  Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 23-26-36/37/39 |
| PSA: | 23.79000 |
| LogP: | 1.85248 |
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Specification
The 4,4,4-Trifluorobutanenitrile, with CAS registry number 690-95-9, has the systematic name of 4,4,4-trifluorobutanenitrile. Besides this, it is also called Butyronitrile, 4,4,4-trifluoro-. And the chemical formula of this chemical is C4H4F3N.
Physical properties of 4,4,4-Trifluorobutanenitrile: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 2.13; (6)ACD/BCF (pH 7.4): 2.13; (7)ACD/KOC (pH 5.5): 59.76; (8)ACD/KOC (pH 7.4): 59.76; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.324; (14)Molar Refractivity: 20.95 cm3; (15)Molar Volume: 104.3 cm3; (16)Polarizability: 8.3×10-24cm3; (17)Surface Tension: 20.9 dyne/cm; (18)Enthalpy of Vaporization: 33.75 kJ/mol; (19)Vapour Pressure: 40.6 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 4,4,4-Trifluorobutanenitrile irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed, so do not breathe vapour. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)CCC#N
(2)InChI: InChI=1/C4H4F3N/c5-4(6,7)2-1-3-8/h1-2H2
(3)InChIKey: LDONGICLORXRIB-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C4H4F3N/c5-4(6,7)2-1-3-8/h1-2H2
(5)Std. InChIKey: LDONGICLORXRIB-UHFFFAOYSA-N