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CAS No. : | 369-33-5 | MDL No. : | MFCD00009891 |
Formula : | C8H6F2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VWJSSJFLXRMYNV-UHFFFAOYSA-N |
M.W : | 156.13 | Pubchem ID : | 123052 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.55 |
TPSA : | 17.07 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) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 1.78 |
Log Po/w (XLOGP3) : | 2.1 |
Log Po/w (WLOGP) : | 3.01 |
Log Po/w (MLOGP) : | 2.63 |
Log Po/w (SILICOS-IT) : | 2.99 |
Consensus Log Po/w : | 2.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.47 |
Solubility : | 0.531 mg/ml ; 0.0034 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.09 |
Solubility : | 1.27 mg/ml ; 0.00815 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.28 |
Solubility : | 0.0825 mg/ml ; 0.000528 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P501-P210-P264-P280-P370+P378-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P403+P235 | UN#: | N/A |
Hazard Statements: | H315-H319-H227 | 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 |
---|---|---|
51 g | at 30℃; for 6 h; | Anhydrous aluminum trichloride (117 g) was added to a mixed solution of 1,2-difluorobenzene (50 g) and acetyl chloride (86 g) at room temperature,The resulting slurry was heated to 30 ° C and stirred.The reaction was stirred for 6 hours.The resulting red reaction was then cooled to 20 ° C, poured into 800 g of ice-water mixture and stirred for 30 minutes.The organic phase is separated. The aqueous phase was extracted with dichloromethane (3 × 500 ml).The combined organic phases were washed with water (2 x 500 ml), saturated sodium bicarbonate solution (2 x 500 ml), 15percent brine (2 x 500 ml) and dried over anhydrous sodium sulfate. The organic phase was concentrated to remove the solvent, then distilled under reduced pressure to collect the distillateMin (95oC / 13mmHg) to give the title compound (51g) |
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