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CAS No. : | 16611-67-9 | MDL No. : | MFCD00079746 |
Formula : | C13H8Cl2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FAVKIHMGRWRACA-UHFFFAOYSA-N |
M.W : | 251.11 | Pubchem ID : | 458188 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 66.34 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.72 cm/s |
Log Po/w (iLOGP) : | 2.43 |
Log Po/w (XLOGP3) : | 4.38 |
Log Po/w (WLOGP) : | 4.22 |
Log Po/w (MLOGP) : | 4.05 |
Log Po/w (SILICOS-IT) : | 4.65 |
Consensus Log Po/w : | 3.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.58 |
Solubility : | 0.00662 mg/ml ; 0.0000263 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.45 |
Solubility : | 0.00881 mg/ml ; 0.0000351 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.1 |
Solubility : | 0.000199 mg/ml ; 0.000000794 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
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 |
---|---|---|
97% | With sodium hydroxide In water; toluene | Example 1 2,5-Dichlorobenzophenone To a 22 L, three-necked flask fitted with a thermometer, mechanical stirrer and a Vigreux column connected to an aqueous NaOH scrubbing tower, was added 1,4-dichlorobenzene (3 Kg, 26.4 mol) and benzoyl chloride (2.6 Kg, 18.55 mol). The mixture was heated to 80° C. to give a homogeneous solution. Aluminum chloride (5.5 Kg, 41.25 mol) was added over 12 min. with stirring. (The molar ratio of reactants was 2.2:1.4:1.0 (AlCl3: Dichlorobenzene:Benzoyl Chloride)). The resulting mixture was heated to 140° C. over 60 min followed by heating to 175° C. over 30 min. Heating was stopped at 175° C. The mixture was allowed to cool to 80° C. over two hours and poured into a well stirred mixture of ice and water (ca. 25 L water and 15 Kg of ice) over 30 min. The organic solid was collected by filtration and dissolved in 7 L of toluene. The solution was washed with aqueous sodium bicarbonate and dried. Toluene was removed by distillation. Pure 2,5-dichlorobenzophenone was isolated in 80percent yield after recrystallization from hexane and toluene. Gas chromatography indicated an absolute yield of 97percent. |
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