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CAS No. : | 41818-96-6 | MDL No. : | MFCD14525527 |
Formula : | C9H9F3 | Boiling Point : | 154.7±35.0°C at 760 mmHg |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 174.16 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.38 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.85 cm/s |
Log Po/w (iLOGP) : | 2.34 |
Log Po/w (XLOGP3) : | 3.54 |
Log Po/w (WLOGP) : | 4.47 |
Log Po/w (MLOGP) : | 3.98 |
Log Po/w (SILICOS-IT) : | 3.75 |
Consensus Log Po/w : | 3.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.45 |
Solubility : | 0.0612 mg/ml ; 0.000352 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.22 |
Solubility : | 0.104 mg/ml ; 0.000596 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.05 |
Solubility : | 0.0154 mg/ml ; 0.0000883 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.07 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With nitric acid at 180℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With copper In quinoline at 250℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With 1-Methylpyrrolidine; copper(l) iodide at 160℃; for 60h; | |
With copper(l) iodide In 1-methyl-pyrrolidin-2-one at 160℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 2h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetonitrile for 1.33333h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetonitrile for 0.333333h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetonitrile for 11.0833h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 50 percent / NBS, AIBN / CCl4 / 2 h / Heating 2: 76 percent / acetone / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4 4: SF4 / 100 - 220 °C 5: SO3/H2SO4 / 120 °C 6: Cu / quinoline / 180 - 200 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: aq. H2SO4 2: aq. HNO3 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4 4: SF4 / 100 - 220 °C 5: aq. NH3 / 130 °C 6: P2O5 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4 4: SF4 / 100 - 220 °C 5: aq. NH3 / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4 4: SF4 / 100 - 220 °C 5: SO3/H2SO4 / 120 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4 4: SF4 / 100 - 220 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With copper(l) iodide; 1,10-Phenanthroline In dimethyl sulfoxide at 60℃; for 16h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87 %Spectr. | In N,N-dimethyl-formamide at 20℃; for 18h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium fluoride; silver trifluoromethanesulfonate In 1,2-dichloro-ethane at 85℃; for 24h; Inert atmosphere; Darkness; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | Stage #1: With copper(l) iodide; 1,10-Phenanthroline; N,N-dimethyl acetamide In dimethyl sulfoxide for 0.5h; Stage #2: In dimethyl sulfoxide at 60℃; for 16h; | 25 Example 22 Preparation of 4-(trifluoromethyl)bromobenzene General procedure: To a 10 mL branched flask was added potassium 4-methyl-1- (trifluoromethyl) -2,6,7-trioxa-1-borabicyclo [2.2.2] octane-1-id ) (354 mg, 1.5 mmol), copper (I) iodide (19.0 mg, 0.1 mmol) and 1,10-phenanthroline (18.0 mg, 0.1 mmol) DMSO / DMA mixed solvent (4/1, 2 mL) was added and stirred for 30 minutes. Thereafter, 4-iodobromobenzene (141 mg, 0.5 mmol) was added, and the reaction was carried out at 60 ° C. for 16 hours. After completion of the reaction, the mixture was cooled to room temperature, extracted with diethyl ether, washed with saturated brine, dried over magnesium sulfate, filtered and concentrated to give a crude product. The obtained crude product was analyzed by NMR to find that the objective product 4- (trifluoromethyl) bromobenzene was produced at a yield of 88%. 19 F-NMR (376 MHz, CDCl 3): δ = -63.2 (s, 3 F). |
87 %Spectr. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46 %Spectr. | Stage #1: 1-(2,6-dimethylphenyl)-3,3-diisopropyltriaz-1-ene With methyl iodide at 110℃; Inert atmosphere; Stage #2: (trifluoromethyl)trimethylsilane With potassium fluoride; copper(l) iodide In 1-methyl-pyrrolidin-2-one at 60℃; for 16h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
27 %Chromat. | With potassium fluoride; copper(l) iodide; 1,10-Phenanthroline; Trimethyl borate In dimethyl sulfoxide at 60℃; for 5h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 1,2-dichloro-ethane at 90℃; for 24h; Inert atmosphere; Overall yield = 75 %Spectr.; regioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N,N,N,N-tetraethylammonium tetrafluoroborate; triethylamine In acetonitrile Electrochemical reaction; Overall yield = 57 percentSpectr.; |
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