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CAS No. : | 690264-39-2 | MDL No. : | MFCD09037798 |
Formula : | C7H4BrF3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GYXNTPVMXGBRQW-UHFFFAOYSA-N |
M.W : | 257.01 | Pubchem ID : | 11780151 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.85 |
TPSA : | 29.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.93 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 2.73 |
Log Po/w (WLOGP) : | 4.31 |
Log Po/w (MLOGP) : | 2.37 |
Log Po/w (SILICOS-IT) : | 2.61 |
Consensus Log Po/w : | 2.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.36 |
Solubility : | 0.111 mg/ml ; 0.000434 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.0 |
Solubility : | 0.255 mg/ml ; 0.000994 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.31 |
Solubility : | 0.127 mg/ml ; 0.000495 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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 |
---|---|---|
91% | With bromine In dichloromethane at -78 - 20℃; for 48 h; | Bromine (1.0 M in CH2Cl2, 45 mmol, 45 mL) was added dropwise to 2-trifluoro- methoxyphenol (7.40 g, 41.5 mmol) in CH2Cl2 (100 mL) at -78 0C. The mixture was allowed to warm to rt and was stirred for 48 hours. Na2SO3 (aq, sat, 100 mL) was added, and the mixture was stirred vigorously until the orange color dissapeared. The mixture was diluted with CH2Cl2 (200 mL) and the organic layer collected, washed with brine, dried (Na2SO4) and concentrated to afford 9.6 g(91percent) of the sub-title product. |
91% | With bromine In dichloromethane at -78 - 20℃; for 48.33 h; | Bromine (1.0 M in CH2Cl2, 45 mL, 45 mmol) was added dropwise over 20 min to a solution of 2-trifiuoromethoxyphenol (7.40 g, 41.5 mmol) in CH2Cl2 (100 mL) at -78 0C. The mixture was allowed to warm to rt and was stirred at rt for 48 h. Na2SO3 (aq, sat, 100 mL) was added and the mixture was stirred vigorously until the orange colour dissapeared. The mixture was diluted with CH2Cl2 (200 mL) and the organic layer was washed with brine, dried (Na2SO4) and concentrated to afford 9.6 g (91percent) of the sub-title product. |
74% | With bromine In dichloromethane at -78 - 20℃; | Bromine (1.55 ml, 30.3 mmol, 1.1 eq.) in DCM (50 ml) was added dropwise to a solution of 2-trifluoromethoxyphenol (5.0 g, 28.1 mmol, 1.0 eq.) in DCM (70 ml) at -78 0C. The reaction mixture was heated to ambient temperature and stirred for a further 48 h. Then a Na2S2Os SH2O (70 ml) solution was added and the mixture was stirred until the orange colour had disappeared. The solution was diluted with DCM (100 ml), the organic phase was washed with brine, dried over sodium sulfate, and the solvent was evaporated under reduced pressure. The purification was carried out by column chromatography (silica gel, eluted with 20percent EtOAc-hexane) to afford 4-bromo-2- (trifluoromethoxy)phenol in 74percent yield. |
23% | With bromine; sodium acetate In acetic acid for 1 h; | Preparation 55 4-Bromo-2-trifluoromethoxy-phenol Bromine (449 mg, 2.81 mmol) was added to a solution of 2-(trifluoromethoxy)phenol (500 mg, 2.81 mmol) and sodium acetate (169 mg, 2.81 mmol) in acetic acid (5 mL) and the solution was stirred for 1 hour. The reaction mixture was then diluted with water (30 mL) and extracted with ethyl acetate (2*50 mL). The organic extracts were combined, dried over magnesium sulfate and concentrated in vacuo to give a colourless oil. The oil was purified by column chromatography on silica gel, eluding with pentane:ethyl acetate, 85:15, to afford the title compound as a white solid in 23percent yield. LRMS (APCI+): m/z [M+H]+ 255/257 |
6.2 g | With bromine In dichloromethane at -78 - 20℃; for 48 h; | To a solution of 2-(trifluoromethoxy)phenol (5 g, 28.1 mmol) in CH2C12 (50 mL) at -78 °C was added a bromine (1 M in CH2C12; 30.4 mL, 30.4 mmol) drop wise over 20 mm. The reaction was allowed to warm to ambient temperature and stirredfor 48 h. Saturated Na2SO3 (100 mL) solution was added and the reaction mixture was stirred vigorously until disappearance of the orange color was observed. The biphasic mixture was diluted with CH2C12 (50 mL), and the organic layer was separated, washed with brine (50 mL), dried over Na2SO4, and concentrated in vacuum to give phenol B7a (6.2 g,) as a pale yellow solid. ‘H NMR (400 MHz,CDC13) 6.95 (d, J=8.7 Hz, 1 H), 7.33 (dd, J=8.7, 2.3 Hz, 1 H), 7.38 (d, J=8.8 Hz, 1H). |
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