| Identification | More | [Name]
3,4,5-Trifluoronitrobenzene | [CAS]
66684-58-0 | [Synonyms]
1,2,3-TRIFLUORO-5-NITROBENZENE
1-NITRO-3,4,5-TRIFLUOROBENZENE
3,4,5-TRIFLUORONITROBENZENE
3,4,5-TRIFLUORO NITROBENZENE 99% MINIMUM
1,2,3-Trifluoro-5-nitrobenzene, 1-Nitro-3,4,5-trifluorobenzene | [EINECS(EC#)]
266-447-0 | [Molecular Formula]
C6H2F3NO2 | [MDL Number]
MFCD00456803 | [Molecular Weight]
177.08 | [MOL File]
66684-58-0.mol |
| Chemical Properties | Back Directory | [Boiling point ]
208.6±35.0 °C(Predicted) | [density ]
1.517 g/mL at 25 °C(lit.)
| [refractive index ]
n20/D 1.486(lit.)
| [Fp ]
167 °F
| [storage temp. ]
Sealed in dry,Room Temperature | [form ]
clear liquid | [color ]
Light yellow to Yellow to Orange | [BRN ]
2455018 | [InChI]
InChI=1S/C6H2F3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H | [InChIKey]
PTTUMBGORBMNBN-UHFFFAOYSA-N | [SMILES]
C1(F)=CC([N+]([O-])=O)=CC(F)=C1F | [CAS DataBase Reference]
66684-58-0(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
T,Xi | [Risk Statements ]
R25:Toxic if swallowed. | [Safety Statements ]
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . | [RIDADR ]
UN 2810 6.1/PG 3
| [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HazardClass ]
6.1 | [PackingGroup ]
III | [HS Code ]
29049090 | [Storage Class]
6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials | [Hazard Classifications]
Acute Tox. 2 Oral |
| Hazard Information | Back Directory | [Chemical Properties]
Colorless liquid | [Uses]
3,4,5-Trifluoronitrobenzene is a nitrobenzene derivative that has been shown to be stable in the environment. 3,4,5-Trifluoronitrobenzene has been detected in environmental samples and is considered to be a potential pollutant. This compound is not expected to bioaccumulate significantly due to its low water solubility. The liquid crystal properties of 3,4,5-trifluoronitrobenzene are also studied for potential application in display technologies. | [Synthesis]
The general procedure for the synthesis of 3,4,5-trifluoronitrobenzene from 2,3,4-trifluoro-6-nitroaniline was as follows: a solution of tert-butyl nitrite (340 mL) in N,N-dimethylformamide (DMF, 150 mL) was slowly added to a stirred solution of DMF (1 L) containing 6-nitro-2,3,4-trifluoroaniline (500 g). The reaction was carried out at 45-75 °C for 3 h under argon protection. After keeping the same temperature and continuing stirring for 1 h, the reaction mixture was treated with 20% aqueous hydrochloric acid solution (2 L). After cooling, steam distillation of the resulting solution gave 3,4,5-trifluoronitrobenzene as a yellow liquid, which was separated from the distillate (289 g, 62% yield). The purity of the resulting product was about 90% by gas chromatography (GC) analysis.1H NMR (δ): 8.13-7.92 (m, 2H). | [References]
[1] Patent: WO2004/37765, 2004, A1. Location in patent: Page 7; 8-9 |
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