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EINECS 206-363-3
CAS No. 332-25-2 Density 1.34 g/cm3
PSA 33.02000 LogP 2.45688
Solubility N/A Melting Point N/A
Formula C8H4F3NO Boiling Point 192.5 °C at 760 mmHg
Molecular Weight 187.121 Flash Point 82.8 °C
Transport Information N/A Appearance clear light yellow liquid
Safety 26-36/37/39-45 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 332-25-2 (4-(Trifluoromethoxy)benzonitrile) Hazard Symbols HarmfulXn,ToxicT,IrritantXi


Article Data 37

4-(Trifluoromethoxy)benzonitrile Specification

The 4-trifluoromethoxy-benzonitrile with cas registry number of 332-25-2 has the appearance of clear light yellow liquid. This chemical belongs to several categories including Trifluoroanisole series; Aromatic Nitriles; Nitrile; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds with EINECS registry number of 206-363-3. Both its systematic name and IUPAC name are the same which is called 4-(trifluoromethoxy)benzonitrile.

The physical properties about this chemical are: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 95.13; (6)ACD/BCF (pH 7.4): 95.13; (7)ACD/KOC (pH 5.5): 907.19; (8)ACD/KOC (pH 7.4): 907.19; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.46; (13)Molar Refractivity: 38.05 cm3; (14)Molar Volume: 138.7 cm3; (15)Surface Tension: 34.1 dyne/cm; (16)Density: 1.34 g/cm3; (17)Flash Point: 82.8 °C; (18)Enthalpy of Vaporization: 42.87 kJ/mol; (19)Boiling Point: 192.5 °C at 760 mmHg; (20)Vapour Pressure: 0.488 mmHg at 25°C ; (21)Refractive index: n20/D 1.452(lit.).

Uses of 4-trifluoromethoxy-benzonitrile: this chemical can react with ethane-1,2-diamine to give 2-(4-trifluoromethoxy-phenyl)-4,5-dihydro-1H-imidazole by using reagent P2S5 under condition of heating. The yield is 77%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. Therefore, wear suitable protective clothing and gloves during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Or if you feel unwell, seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1ccc(C#N)cc1;
(2)InChI: InChI=1/C8H4F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H;

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