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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 1786-36-3 | MDL No. : | MFCD13689011 |
Formula : | C8H8BrF | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UIXWOQZATLBVFH-UHFFFAOYSA-N |
M.W : | 203.05 | Pubchem ID : | 13147005 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.14 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.51 cm/s |
Log Po/w (iLOGP) : | 2.12 |
Log Po/w (XLOGP3) : | 2.86 |
Log Po/w (WLOGP) : | 3.19 |
Log Po/w (MLOGP) : | 3.56 |
Log Po/w (SILICOS-IT) : | 3.28 |
Consensus Log Po/w : | 3.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.21 |
Solubility : | 0.124 mg/ml ; 0.000613 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.52 |
Solubility : | 0.615 mg/ml ; 0.00303 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.99 |
Solubility : | 0.0209 mg/ml ; 0.000103 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.12 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 | UN#: | 3265 |
Hazard Statements: | H302-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
89% | With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; N-Bromosuccinimide; hydrogen fluoride In dichloromethane at 20℃; for 24 h; | The reaction was performed in a plastic vial. A mixture of NBS (53.4 mg, 0.3 mmol) and alkene (0.20 mmol) in CH2Cl2 (1 mL) was treated with DMPU/HF (41.2 μL, 1.4 mmol) and stirred for 24 h at room temperature. Next, water (2 mL) was added and the resultant mixture was extracted with CH2Cl2 (3 × 2 mL). The organic layer was dried over Na2SO4 and concentrated under reduced pressure. SiO2 flash chromatography (9:1 hexanes/EtOAc) afforded the bromofluoride compounds as mixtures of regioisomers in some cases. (2-bromo-1-fluoroethyl)benzene (2a). 1H NMR (400 MHz, CDCl3) δ 7.50 (m, 5H), 5.60 (dd, J =47.1, 7.8, 4.1 Hz, 1H), 3.66 (ddd, J = 15.3, 11.3, 7.8 Hz,1H), 3.58 (ddd, J = 26.0, 11.3, 4.2 Hz, 1H), 19F NMR (376 MHz, CDCl3) δ −175.0 (m), Colorless oil. |
85% | With N-Bromosuccinimide; triethylamine tris(hydrogen fluoride) In dichloromethane at 0 - 20℃; for 16 h; | Triethylamine trihydrofluoride (36.3 mL, 216.01 mmol) and N-bromosuccinimide (30.75 g, 172.8 mmol) was added to a solution of styrene (15 g, 144.0 mmol) in DCM (150 mL) at 0 °C and stirred at RT for 16 h. After completion, the reaction mixture was neutralized with aq NH4OH solution (150 mL) and extracted with DCM (2 x 200 mL). The combined extracts were washed with 0.1 N HCI solution (100 mL), 5 percent NaHCO., solution (100 mL), brine (100 mL) and dried over anhydrous a2S04, filtered and concentrated to afford (2-bromo-1- fluoroethyl) benzene (25 g, 85 percent) as a brown liquid. |
77 %Spectr. | With 1-diethylamino-1,3,3,3-tetrafluoropropene; N,N,N,N,N,N-hexamethylphosphoric triamide; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; water In dichloromethane at -30 - 20℃; | According to the general procedure, in the reaction of fluorinating agent PFPDEA (0.926 g, 5.0 mmol), H2O (0.009 g, 9.0 μL, 5.0 mmol), DBH (0.715 g, 2.5 mmol), HMPA (0.358 g, 0.35 mL, 2.0 mmol) and styrene (0.104 g, 0.115 mL, 1.0 mmol) in dry CH2Cl2 3a was obtained. The NMR data were in a good agreement with those already reported [7–9]. |
77 %Spectr. | With 1-diethylamino-1,3,3,3-tetrafluoropropene; N,N,N,N,N,N-hexamethylphosphoric triamide; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; water In dichloromethane at -30 - 20℃; | General procedure: In an ordinary glassware round-bottom flask to a solution of PFP-DA (5 equiv.) in dry CH2Cl2 (1.5 mL) at room temperature,water (5 equiv.) was added. Forthwith the hydrolysis occurred, the resulting mixture was placed in cooling bath (acetonitrile/dry ice). To the cooled reaction mixture ( 30 8C) NXS or DBH (2.5 equiv.) and HMPA (2.0 equiv.) were added, and the whole was stirred at the temperature for next 30 min. A solution of alkene (1 equiv.) in CH2Cl2 (1.5 mL) was added dropwise, cooling bath was removed and the reaction mixture was allowed to stand at room temperature for 24 h. When the reaction was complete the appropriate amount of NMR internal standard, m-fluorotoluene (1 equiv.), was added and a sample analyzed by NMR. |
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