| Identification | Back Directory | [Name]
3-Bromo-5-cyanobenzotrifluoride | [CAS]
691877-03-9 | [Synonyms]
3-Bromo-5-cyanobenzotrifluoride
3-Bromo-5-(trifluoromethyl)benzonitrile
3-bromo-3-(trifluoromethyl)benzonitrile
Benzonitrile, 3-bromo-5-(trifluoromethyl)-
3-Bromo-5-(trifluoromethyl)benzonitrile98%
3-Bromo-5-cyanobenzotrifluoride, 5-Bromo-alpha,alpha,alpha-trifluoro-m-tolunitrile | [Molecular Formula]
C8H3BrF3N | [MDL Number]
MFCD09800708 | [MOL File]
691877-03-9.mol | [Molecular Weight]
250.02 |
| Chemical Properties | Back Directory | [Boiling point ]
216.0±35.0 °C(Predicted) | [density ]
1.71±0.1 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Sealed in dry,Room Temperature | [solubility ]
Chloroform (Slightly), Ethyl Acetate (Slightly) | [form ]
Oil | [color ]
Colourless | [InChI]
InChI=1S/C8H3BrF3N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H | [InChIKey]
KZFVJLGAVFCPAZ-UHFFFAOYSA-N | [SMILES]
C(#N)C1=CC(C(F)(F)F)=CC(Br)=C1 |
| Hazard Information | Back Directory | [Chemical Properties]
colorless to light yellow liquid | [Synthesis]
General procedure for the synthesis of 3-bromo-5-trifluoromethylbenzonitrile from 3-bromo-5-(trifluoromethyl)benzamide: 3-bromo-5-(trifluoromethyl)benzamide (420 mg, 1.56 mmol) and 2,4,6-trichloro-1,3,5-triazine (437 mg, 2.35 mmol) were dissolved in N,N-dimethylformamide (DMF, 4 mL). The reaction was stirred at room temperature overnight. A white precipitate was observed during the reaction. Upon completion of the reaction, water (10 mL) was added to the mixture and extracted with ethyl acetate (EA, 20 mL × 2). The organic phases were combined, washed with saturated saline (30 mL), dried over anhydrous sodium sulfate (Na2SO4), filtered and concentrated under reduced pressure to afford the target compound 3-bromo-5-trifluoromethylbenzonitrile (330 mg, 84% yield) as a brown oil. Its nuclear magnetic resonance hydrogen spectrum (1H NMR, 400 MHz, CDCl3) data were as follows: δ 7.99 (s, 1H), 7.98 (s, 1H), 7.85 (s, 1H). | [References]
[1] Patent: WO2014/206344, 2014, A1. Location in patent: Page/Page column 75; 76 |
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