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o-Trifluoromethoxybenzonitrile

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Name

o-Trifluoromethoxybenzonitrile

EINECS 264-584-0
CAS No. 63968-85-4 Density 1.34 g/cm3
PSA 33.02000 LogP 2.45688
Solubility N/A Melting Point N/A
Formula C8H4F3NO Boiling Point 201.6 °C at 760 mmHg
Molecular Weight 187.121 Flash Point 75.7 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-23 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 63968-85-4 (2-(TRIFLUOROMETHOXY)BENZONITRILE) Hazard Symbols ToxicT,HarmfulXn,IrritantXi
Synonyms

2-(Trifluoromethoxy)benzonitrile;2-Trifluoromethoxybenzonitrile;

Article Data 7

o-Trifluoromethoxybenzonitrile 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

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