3-fluoro-4-(trifluoromethyl)benzonitrile (231953-38-1)

The 3-Fluoro-4-(trifluoromethyl)benzonitrile, with its CAS registry number 231953-38-1, has the chemical formula of C₈H₃F₄N. And this chemical belongs to the product categories which are including Aromatic Nitriles.

The characteristics of 3-Fluoro-4-(trifluoromethyl)benzonitrile are as follows: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 43.72; (6)ACD/BCF (pH 7.4): 43.72; (7)ACD/KOC (pH 5.5): 520.04; (8)ACD/KOC (pH 7.4): 520.04; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 36.42 cm³; (15)Molar Volume: 137.1 cm³; (16)Polarizability: 14.43×10^-24 cm³; (17)Surface Tension: 30.4 dyne/cm; (18)Density: 1.37 g/cm³; (19)Flash Point: 96.5 °C; (20)Enthalpy of Vaporization: 43.87 kJ/mol; (21)Boiling Point: 202.5 °C at 760 mmHg; (22)Vapour Pressure: 0.291 mmHg at 25°C; (23)Exact Mass: 189.020162; (24)MonoIsotopic Mass: 189.020162; (25)Topological Polar Surface Area: 23.8; (26)Heavy Atom Count: 13; (27)Complexity: 226.

When you are dealing with this chemical, you should be careful. For one thing, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health. And it is dangerous to our body if by inhalation, in contact with skin and if swallowed. In addition, it is toxic which may at low levels cause damage to health.

Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C#N)F)C(F)(F)F
(2)InChI: InChI=1S/C8H3F4N/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3H
(3)InChIKey: CFPNGJCBTZAVDN-UHFFFAOYSA-N