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63968-85-4

Basic Information
CAS No.: 63968-85-4
Name: 2-(TRIFLUOROMETHOXY)BENZONITRILE
Article Data: 7
Molecular Structure:
Molecular Structure of 63968-85-4 (2-(TRIFLUOROMETHOXY)BENZONITRILE)
Formula: C8H4F3NO
Molecular Weight: 187.121
Synonyms: 2-(Trifluoromethoxy)benzonitrile;2-Trifluoromethoxybenzonitrile;
EINECS: 264-584-0
Density: 1.34 g/cm3
Boiling Point: 201.6 °C at 760 mmHg
Flash Point: 75.7 °C
Hazard Symbols: ToxicT,HarmfulXn,IrritantXi
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39-23
PSA: 33.02000
LogP: 2.45688
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    2-(TRIFLUOROMETHOXY)BENZONITRILE Chemical Properties Boiling point 80 °C density 1,245 g/cm3 refractive index 1.449 Fp 80-82°C/15mm CAS DataBase Reference 63968-85-4(CAS DataBase Reference)

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Specification

The Benzonitrile,2-(trifluoromethoxy)- with the CAS number 63968-85-4 is also called 2-Trifluoromethoxybenzonitrile. Its molecular formula is C8H4F3NO. The EINECS registry number is 264-584-0. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Nitrile.

The properties of the Benzonitrile,2-(trifluoromethoxy)- are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 94.8; (6)ACD/BCF (pH 7.4): 94.8; (7)ACD/KOC (pH 5.5): 904.92; (8)ACD/KOC (pH 7.4): 904.92; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 38.05 cm3; (15)Molar Volume: 138.7 cm3; (16)Polarizability: 15.08×10-24cm3; (17)Surface Tension: 34.1 dyne/cm; (18)Enthalpy of Vaporization: 43.78 kJ/mol; (19)Vapour Pressure: 0.305 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 not breathe vapour. Then you should wear suitable protective clothing, gloves and eye/face protection. Finally 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: FC(F)(F)Oc1ccccc1C#N
(2)InChI: InChI=1/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
(3)InChIKey: ACNBBQGAWMHXLA-UHFFFAOYAR