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CAS No. : | 29848-59-7 | MDL No. : | MFCD07368984 |
Formula : | C7H5BrF2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UJHIUQWUSQZMOL-UHFFFAOYSA-N |
M.W : | 207.02 | Pubchem ID : | 2769675 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 39.21 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
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) : | -4.96 cm/s |
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 3.67 |
Log Po/w (WLOGP) : | 3.9 |
Log Po/w (MLOGP) : | 3.95 |
Log Po/w (SILICOS-IT) : | 3.37 |
Consensus Log Po/w : | 3.4 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.81 |
Solubility : | 0.0318 mg/ml ; 0.000154 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.36 |
Solubility : | 0.0905 mg/ml ; 0.000437 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.86 |
Solubility : | 0.0284 mg/ml ; 0.000137 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.36 |
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 |
---|---|---|
58% | With diethylamino-sulfur trifluoride In ethanol; dichloromethane at 20℃; | General procedure: To a flame dried flask containing a solution of aryl aldehyde (1.0 eq.) in DCM (1.0 M) at room temperature was added EtOH (5-100 μL) and DAST (1.7 eq.). The reaction was stirred over night at room temperature before it was quenched with aq. NaHCO3 (sat.) and extracted with DCM. The combined organic fractions were washed with brine, dried over MgSO4, evaporated to dryness and loaded onto a silica gel column for purification. |
54% | With diethylamino-sulfur trifluoride In dichloromethane at 20℃; for 4 h; | Diethylaminosulfur trifluor e . g, 67.39 mmol) was added dropwise to a stirred solution of 3-bromobenzaldehyde (1 g, 5.40 mmol) in dichloromethane (10 mL). The mixture was stirred for four hours at room temperature, diluted with saturated sodium bicarbonate and extracted twice with dichloromethane. The combined organic layers were dried (Na2SO4) and concentrated to afford 1-bromo-3-(difluoromethyl)benzene (600 mg, 54percent) as a colorless liquid. |
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