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CAS No.: | 1000536-10-6 |
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Name: | 2-PYRIDINEACETONITRILE, 4-(TRIFLUOROMETHYL)- |
Molecular Structure: | |
Formula: | C8H5F3N2 |
Molecular Weight: | 186.1339 |
Synonyms: | 2-Pyridineacetonitrile, 4-(trifluoromethyl)-; |
Density: | 1.307 g/cm3 |
Boiling Point: | 237.881 °C at 760 mmHg |
Flash Point: | 97.667 °C |
PSA: | 36.68000 |
LogP: | 2.16648 |
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The 4-(Trifluoromethyl)-2-pyridineacetonitrile, with the CAS registry number 1000536-10-6, is also named as 2-pyridineacetonitrile, 4-(trifluoromethyl)-. Moreover, its molecular formula is C8H5F3N2 and its molecular weight is 186.1339.
Other characteristics of the 4-(Trifluoromethyl)-2-pyridineacetonitrile can be summarised as followings: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.867; (4)ACD/LogD (pH 7.4): 0.867; (5)ACD/BCF (pH 5.5): 2.683; (6)ACD/BCF (pH 7.4): 2.683; (7)ACD/KOC (pH 5.5): 70.537; (8)ACD/KOC (pH 7.4): 70.538; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 36.68 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 38.787 cm3; (15)Molar Volume: 142.368 cm3; (16)Polarizability: 15.376×10-24cm3; (17)Surface Tension: 33.896 dyne/cm; (18)Density: 1.307 g/cm3; (19)Flash Point: 97.667 °C; (20)Enthalpy of Vaporization: 47.472 kJ/mol; (21)Boiling Point: 237.881 °C at 760 mmHg; (22)Vapour Pressure: 0.044 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: c1cnc(cc1C(F)(F)F)CC#N
2.InChI: InChI=1/C8H5F3N2/c9-8(10,11)6-2-4-13-7(5-6)1-3-12/h2,4-5H,1H2
3.InChIKey: WHYZMJPCMMNSSR-UHFFFAOYAL