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96606-37-0

Basic Information
CAS No.: 96606-37-0
Name: 2,4,6-Trifluorobenzonitrile
Molecular Structure:
Molecular Structure of 96606-37-0 (2,4,6-Trifluorobenzonitrile)
Formula: C7H2F3N
Molecular Weight: 157.09
Synonyms: 2,4,6-Ditrfluorobenzonitrile;
EINECS: -0
Density: 1.37 g/cm3
Melting Point: 57-61 °C
Boiling Point: 166.5 °C at 760 mmHg
Flash Point: 54.5 °C
Solubility:
Appearance: white to light yellow crystal powder
Hazard Symbols: HarmfulXn, ToxicT, IrritantXi
Risk Codes: 36/37/38-20/21/22
Safety: 36/37/39-26-36
Transport Information: UN 3276
PSA: 23.79000
LogP: 1.97558
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Specification

The IUPAC name of this chemical is 2,4,6-trifluorobenzonitrile. With the CAS registry number 96606-37-0, it is also named as Benzonitrile, 2,4,6-trifluoro-. The product's categories are Fluorobenzene Series; Aromatic Nitriles; Fluorobenzene; Nitrile; Aromatics Compounds; Aromatics; C6 to C7; Cyanides / Nitriles; Nitrogen Compounds. It is white to light yellow crystal powder which is insoluble in water and stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Index of Refraction: 1.464; (7)Molar Refractivity: 31.65 cm3; (8)Molar Volume: 114.6 cm3; (9)Polarizability: 12.55×10-24 cm3; (10)Surface Tension: 33.1 dyne/cm; (11)Enthalpy of Vaporization: 40.3 kJ/mol; (12)Vapour Pressure: 1.78 mmHg at 25°C; (13)Exact Mass: 157.013934; (14)MonoIsotopic Mass: 157.013934; (15)Topological Polar Surface Area: 23.8; (16)Heavy Atom Count: 11; (17)Complexity: 173.

Preparation of 2,4,6-Trifluorobenzonitrile: It can be obtained by 2,4,6-trifluorobenzamide. This reaction needs reagent P2O5 at temperature of 200-250 °C. The reaction time is 1.25 hours. The yield is 55%. 

Uses of 2,4,6-Trifluorobenzonitrile: It can produce 2-amino-4,6-difluorobenzonitrileand 4-amino-2,6-difluorobenzonitrile. This reaction needs reagent NH3 and solvent ethanol at temperature of 35 °C. The reaction time is 18 hours. The yield is 60%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:N#Cc1c(F)cc(F)cc1F
2. InChI:InChI=1/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H 
3. InChIKey:HTKFGTCCOJIUIK-UHFFFAOYAE
4. Std. InChI:InChI=1S/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H 
5. Std. InChIKey:HTKFGTCCOJIUIK-UHFFFAOYSA-N