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| CAS No.: | 2179-45-5 |
|---|---|
| Name: | 4-TRICHLOROMETHYLBENZONITRILE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C8H4Cl3N |
| Molecular Weight: | 220.485 |
| Synonyms: | Trichloromethylbenzonitrile; |
| Density: | 1.45 g/cm3 |
| Melting Point: | 40-41 °C |
| Boiling Point: | 304.1 °C at 760 mmHg |
| Flash Point: | 129.3 °C |
| PSA: | 23.79000 |
| LogP: | 3.38498 |
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- Total:13 Page 1 of 1 1
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Specification
The Benzonitrile,4-(trichloromethyl)-, with the CAS registry number of 2179-45-5, is also known as Trichloromethylbenzonitrile. This chemical's molecular formula is C8H4Cl3N and molecular weight is 220.48. What's more, its systematic name is 4-(Trichloromethyl)benzonitrile.
Physical properties about the Benzonitrile,4-(trichloromethyl)- are: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 23.79 Å2; (7)Index of Refraction: 1.58; (8)Molar Refractivity: 50.45 cm3; (9)Molar Volume: 151.4 cm3; (10)Surface Tension: 50.7 dyne/cm; (11)Density: 1.45 g/cm3; (12)Flash Point: 129.3 °C; (13)Enthalpy of Vaporization: 54.45 kJ/mol; (14)Boiling Point: 304.1 °C at 760 mmHg; (15)Vapour Pressure: 0.00089 mmHg at 25 °C.
Preparation: this chemical is prepared by 4-Methyl-benzonitrile. The reaction needs reagent Cl2O and solvent CCl4. The reaction temperature of 25 °C. The yield is about 99 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 4,4'-(1,1,2,2-Tetrachloroethane-1,2-diyl)bis(benzonitrile). This reaction needs reagent FeCl2*4H2O. Meanwhile, it needs solvent Acetonitrile. The reaction time is 7 h with reaction temperature of 25 °C. The yield is about 91 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: ClC(Cl)(Cl)c1ccc(C#N)cc1
(2) InChI: InChI=1/C8H4Cl3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
(3) InChIKey: KHBCTNHFESKSDC-UHFFFAOYAW