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| CAS No.: | 49561-96-8 |
|---|---|
| Name: | 4-(TRIFLUOROMETHOXY)PHENYLACETONITRILE |
| Article Data: | 7 |
| Molecular Structure: | |
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|
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| Formula: | C9H6F3NO |
| Molecular Weight: | 201.148 |
| Synonyms: | 1-[4-(Trifluoromethoxy)phenyl]acetonitrile;4-(Trifluoromethoxy)benzeneacetonitrile;4-Trifluoromethoxybenzyl cyanide;4-Trifluoromethoxyphenylacetonitrile; |
| Density: | 1.289 g/cm3 |
| Melting Point: | 30-33 °C(lit.) |
| Boiling Point: | 224.6 °C at 760 mmHg |
| Flash Point: | 89.6 °C |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 Xi,  Xn,  T
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3276 |
| PSA: | 33.02000 |
| LogP: | 2.65128 |
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Specification
This chemical is called 4-(Trifluoromethoxy)phenylacetonitrile, and it can also be named as Benzeneacetonitrile,4-(trifluoromethoxy)-. With the molecular formula of C9H6F3NO, its molecular weight is 201.15. The CAS registry number of this chemical is 49561-96-8. Additionally, its product categories are Aromatic Nitriles; Nitrile; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds.
Other characteristics of the 4-(Trifluoromethoxy)phenylacetonitrile can be summarised as followings: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.4; (5)ACD/BCF (pH 5.5): 39.25; (6)ACD/BCF (pH 7.4): 39.25; (7)ACD/KOC (pH 5.5): 481.34; (8)ACD/KOC (pH 7.4): 481.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 42.85 cm3; (15)Molar Volume: 156 cm3; (16)Polarizability: 16.98×10-24cm3; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 1.289 g/cm3; (19)Flash Point: 89.6 °C; (20)Enthalpy of Vaporization: 46.11 kJ/mol; (21)Boiling Point: 224.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0905 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting 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)Oc1ccc(cc1)CC#N
2.InChI: InChI=1/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
3.InChIKey: LYFCAROXYJTUQF-UHFFFAOYAQ