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| CAS No.: | 887350-95-0 |
|---|---|
| Name: | 2-Trifluoromethyl-5-Nitrobenzonitrile |
| Molecular Structure: | |
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| Formula: | C8H3F3N2O2 |
| Molecular Weight: | 216.12 |
| Synonyms: | BENZONITRILE, 5-NITRO-2-(TRIFLUOROMETHYL)-; |
| Density: | 1.498 g/cm3 |
| Boiling Point: | 282.386 °C at 760 mmHg |
| Flash Point: | 124.583 °C |
| PSA: | 69.61000 |
| LogP: | 3.00848 |
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- Total:26 Page 1 of 1 1
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Specification
This chemical is called 2-Trifluoromethyl-5-Nitrobenzonitrile, and it can also be named as 5-nitro-2-(trifluoromethyl)benzonitrile. With the molecular formula of C8H3F3N2O2, its molecular weight is 216.12. The CAS registry number of this chemical is 887350-95-0.
Other characteristics of the 2-Trifluoromethyl-5-Nitrobenzonitrile can be summarised as followings: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 27.03 Å2; (7)Index of Refraction: 1.565; (8)Molar Refractivity: 44.18 cm3; (9)Molar Volume: 135.6 cm3; (10)Polarizability: 17.51×10-24cm3; (11)Surface Tension: 48.2 dyne/cm; (12)Density: 1.07 g/cm3; (13)Flash Point: 148.7 °C; (14)Enthalpy of Vaporization: 56.41 kJ/mol; (15)Boiling Point: 322.2 °C at 760 mmHg; (16)Vapour Pressure: 0.000283 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: c1cc(c(cc1[N+](=O)[O-])C#N)C(F)(F)F
2.InChI: InChI=1/C8H3F3N2O2/c9-8(10,11)7-2-1-6(13(14)15)3-5(7)4-12/h1-3H
3.InChIKey: KGIRDFJKJWPGLT-UHFFFAOYAR