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| CAS No.: | 403-66-7 |
|---|---|
| Name: | 4-(Trifluoromethylthio)nitrobenzene |
| Article Data: | 50 |
| Molecular Structure: | |
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| Formula: | C7H4F3NO2S |
| Molecular Weight: | 223.175 |
| Synonyms: | Sulfide,p-nitrophenyl trifluoromethyl (6CI,7CI,8CI);1-Nitro-4-(trifluoromethylthio)benzene;1-Trifluoromethylthio-4-nitrobenzene;4-Nitrophenyl trifluoromethyl sulfide;p-Nitrophenyl trifluoromethyl sulfide; |
| Density: | 1.5 g/cm3 |
| Boiling Point: | 201.4 °C at 760 mmHg |
| Flash Point: | 75.6 °C |
| PSA: | 71.12000 |
| LogP: | 3.72990 |
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Specification
The cas register number of 4-(Trifluoromethylthio)nitrobenzene is 403-66-7. It also can be called as Benzene,1-nitro-4-[(trifluoromethyl)thio]- and the Systematic name about this chemical is 1-nitro-4-[(trifluoromethyl)sulfanyl]benzene.
Physical properties about 4-(Trifluoromethylthio)nitrobenzene are: (1)ACD/LogP: 3.55; (2)ACD/LogD (pH 5.5): 3.55; (3)ACD/LogD (pH 7.4): 3.55; (4)ACD/BCF (pH 5.5): 294.71; (5)ACD/BCF (pH 7.4): 294.71; (6)ACD/KOC (pH 5.5): 2037.97; (7)ACD/KOC (pH 7.4): 2037.97; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 71.12Å2; (11)Index of Refraction: 1.528; (12)Molar Refractivity: 45.79 cm3; (13)Molar Volume: 148.5 cm3; (14)Polarizability: 18.15x10-24cm3; (15)Surface Tension: 41.3 dyne/cm; (16)Enthalpy of Vaporization: 41.97 kJ/mol; (17)Boiling Point: 201.4 °C at 760 mmHg; (18)Vapour Pressure: 0.438 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-iodo-4-nitro-benzene and trifluoromethylthiocopper(I). This reaction will need solvent various solvent(s). The reaction time is 8 hour(s) with reaction temperature of 150 ℃. The yield is about 70 %.
Uses of 4-(Trifluoromethylthio)nitrobenzene: it can be used to produce (4-nitro-phenyl)-trifluoromethyl sulfone at temperature of 50 - 100 ℃. This reaction will need reagent CrO3, glacial.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Sc1ccc(cc1)[N+]([O-])=O
(2)InChI: InChI=1/C7H4F3NO2S/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H
(3)InChIKey: ILLBHPYCTYQBQI-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C7H4F3NO2S/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H
(5)Std. InChIKey: ILLBHPYCTYQBQI-UHFFFAOYSA-N