This chemical is called 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile, and its IUPAC name is 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetonitrile. With the molecular formula of C9H5F4N, its molecular weight is 203.14. In addition, the CAS registry number of this chemical is 220227-59-8.
Other characteristics of the 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile can be summarised as followings: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 26.99; (6)ACD/BCF (pH 7.4): 26.99; (7)ACD/KOC (pH 5.5): 368.18; (8)ACD/KOC (pH 7.4): 368.18; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 40.68 cm3; (15)Molar Volume: 153.3 cm3; (16)Polarizability: 16.13×10-24cm3; (17)Surface Tension: 29.2 dyne/cm; (18)Density: 1.324 g/cm3; (19)Flash Point: 94.2 °C; (20)Enthalpy of Vaporization: 44.58 kJ/mol; (21)Boiling Point: 209.6 °C at 760 mmHg; (22)Vapour Pressure: 0.201 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: The 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile is irritating to eyes, respiratory system and skin, please wear suitable protective clothing, gloves and eye/face protection when you use it. This chemical is harmful, do not breathe it and swallow it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1CC#N)C(F)(F)F
(2)InChI: InChI=1/C9H5F4N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
(3)InChIKey: UTHSCSXLGDJQGQ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C9H5F4N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
(5)Std. InChIKey: UTHSCSXLGDJQGQ-UHFFFAOYSA-N
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