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CAS No. : | 106809-14-7 | MDL No. : | MFCD03427137 |
Formula : | C7H2Cl2FNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PCSAPCNEJUEIGU-UHFFFAOYSA-N |
M.W : | 254.00 | Pubchem ID : | 2734259 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.2 |
TPSA : | 83.12 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.98 cm/s |
Log Po/w (iLOGP) : | 0.63 |
Log Po/w (XLOGP3) : | 2.63 |
Log Po/w (WLOGP) : | 3.16 |
Log Po/w (MLOGP) : | 2.11 |
Log Po/w (SILICOS-IT) : | 0.89 |
Consensus Log Po/w : | 1.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.24 |
Solubility : | 0.148 mg/ml ; 0.000581 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.03 |
Solubility : | 0.0239 mg/ml ; 0.0000942 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.67 |
Solubility : | 0.546 mg/ml ; 0.00215 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.03 |
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 |
---|---|---|
91% | at 103 - 110℃; for 3 h; | 55 g (0.55 mol 1) of concentrated sulfuric acid was added to a 250 ml three-necked flask equipped with a stirrer and a reflux tube,The use of cold and concentrated sulfuric acid,And 19.29 g (0.3 mol) of fuming nitric acid was added to the three-necked flask under stirring (stirring speed of 400 r / min)After the addition, the temperature of the mixture in the three-necked flask was raised to 103 ° C,Dropwise pre-melted2,4-dichloro-5-fluoroacetophenone 10.46 g (0.05 mol)Dropping temperature control in the 103 ~ 110 ° C, after the drop at 106 ° C insulation for 3 hours,Cooling to l0 ° C filter, the filtrate recovery standby, filter cake washed with water and then toluene to 2,4,4-dichloro-5-fluoro-3-nitrobenzoic acid 11.67 grams, 99percent purity, yield 2,4-dichloro-5-fluoroacetophenone, 91percent |
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