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CAS No. : | 128259-68-7 | MDL No. : | MFCD09878120 |
Formula : | C6H2Br2F2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QTZSKHCRRPXONC-UHFFFAOYSA-N |
M.W : | 271.88 | Pubchem ID : | 44891181 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.76 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.47 cm/s |
Log Po/w (iLOGP) : | 2.37 |
Log Po/w (XLOGP3) : | 3.5 |
Log Po/w (WLOGP) : | 4.33 |
Log Po/w (MLOGP) : | 4.63 |
Log Po/w (SILICOS-IT) : | 4.05 |
Consensus Log Po/w : | 3.78 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.17 |
Solubility : | 0.0182 mg/ml ; 0.0000669 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.18 |
Solubility : | 0.178 mg/ml ; 0.000656 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.66 |
Solubility : | 0.00595 mg/ml ; 0.0000219 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.7 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
With hydrogenchloride; NaOH; sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); SiO2; In tetrahydrofuran; n-heptane; ethyl acetate; toluene; | A mixture of <strong>[128259-68-7]1,3-dibromo-2,5-difluorobenzene</strong> (4 g, 14.7 mmol), benzophenone imine (2.6 mL, 15.5 mmol), sodium tert-butoxide (2.1 g, 22.1 mmol), (S)-BINAP (1.4 g, 2.2 mmol), in toluene (15 mL) was sparged with Argon and charged with Pd2(dba)3 (0.67 g, 0.74 mmol). The reaction was then sealed and irradiated at 100° C. for 30 minutes in a microwave reactor. The reaction mixture was diluted with Et2O and stirred for 2 hours with a palladium scavenger (Siliabond DMT). The mixture was filtered through a plug of Celite and the collected filtrate was partitioned between diethyl ether and water, and the resulting layers separated. The organic portion was washed with water, brine, dried (MgSO4), and concentrated to afford a brown red solid. The solid was dissolved in THF (40 mL) and treated with aqueous 6.0 N HCl solution (25 ml, 150 mmol). The reaction was stirred for 1.5 hours at room temperature was partitioned between water and Et2O. The layers were separated and the aqueous portion was brought to a pH of 9 with aqueous 1.0 M NaOH solution. The basic aqueous layer was extracted diethyl ether (3*30 mL) the combined diethyl ether layers were washed with aqueous 1.0 M NaOH solution, water, brine, dried (MgSO4), concentrated. Purification by flash chromatography (SiO2, 0-10percent EtOAc in heptane) afforded 3-bromo-2,5-difluoroaniline (1.7 g, 8.2 mmol, 56percent, trace benzophenone) as an orange solid: 1H NMR (400 MHz, CDCl3) delta 3.93 (br s, 2H) 6.43 (m, 1H) 6.62 (m, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
18% | 3-fluorophenol (0.099 mL, 1.1 mmol) and KOH (62 mg, 1.1 mmol) were stirred at 50 °C for 30 mm before the addition of <strong>[128259-68-7]1,3-dibromo-2,5-difluorobenzene</strong> (300 mg, 1.1 mmol) and Cu powder (70 mg, 1.1 mmol).The reaction mixture was heated to 100 °C overnight. Crude material was purified by FC on silica gel(eluent: cyclohexane), affording 1-bromo-2,5-difluoro-3-(3-fluorophenoxy)benzene (p18, 61 mg, y=18percent).1H NMR (METHANOL-d4): 6 ppm 7.38-7.49 (m, 1H), 7.33 (ddd, 1H), 6.93-7.02 (m, 2H), 6.82-6.90 (m,2H) | |
18% | 3-fluorophenol (0.099 mL, 1.1 mmol) and KOH (62 mg, 1.1 mmol) were stirred at 50 °C for 30 min before the addition of l,3-dibromo-2,5-difluorobenzene (300 mg, 1.1 mmol) and Cu powder (70 mg, 1.1 mmol). The reaction mixture was heated to 100 °C overnight. The crude material was purified by FC on silica gel (eluent: Cy), giving l-bromo-2,5-difluoro-3-(3-fluorophenoxy)benzene (P5, 61 mg, y= 18percent) as oil. Eta NMR (METHANOL-rf4): delta ppm 7.49-7.38 (m, 1H), 7.33 (ddd, 1H), 7.02- 6.93 (m, 2H), 6.90-6.82 (m, 2H ) |
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