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CAS No. : | 25186-47-4 | MDL No. : | MFCD00035819 |
Formula : | C7H6Cl2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RYMMNSVHOKXTNN-UHFFFAOYSA-N |
M.W : | 161.03 | Pubchem ID : | 32834 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.43 |
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) : | -4.45 cm/s |
Log Po/w (iLOGP) : | 2.4 |
Log Po/w (XLOGP3) : | 3.99 |
Log Po/w (WLOGP) : | 3.3 |
Log Po/w (MLOGP) : | 3.79 |
Log Po/w (SILICOS-IT) : | 3.58 |
Consensus Log Po/w : | 3.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.85 |
Solubility : | 0.023 mg/ml ; 0.000143 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.69 |
Solubility : | 0.0328 mg/ml ; 0.000203 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.0 |
Solubility : | 0.0159 mg/ml ; 0.0000989 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.11 |
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 |
---|---|---|
39.2% | at 105℃; for 0.166667 h; | (1) device: Referring to Figure 2 to determine the connection of the tubular reactor, the pipeline type is:(3a + 3d) DC-channel+ enhanced hybrid round cake rectangular flat pipe,Pipe diameter and volume based on the flow rate and reaction to determine the residence time,Heat transfer medium for thermal oil.(2) 6.06 g of cobalt acetate and 6.06 g of sodium molybdate were dissolved respectively200ml3,5 - dichloro toluene and200ml acetic acid to form a mixed solution,In this case, n (cobalt acetate): n (3,5-dichlorotoluene) = 0.015: 1,6.06 g of sodium bromide was dissolved in 20percent H2O2 to form a H2O2-acetic acid solution, where n (sodium bromide): n (3,5-dichlorotoluene) = 0.015: 1,3,5-dichlorotoluene-acetic acid Solution and andH2O2-acetic acid solution respectively to 8.33ml / min andThe flow rate of 16.67 ml / min was injected into the tubular reactor which was continuously heat-exchanging by the constant current pump, at this time, n (H2O2): n (3,5-dichlorotoluene) = 2:Using the microchannel reactor of Figure 2,The reaction temperature was controlled at 105 ° C and the residence time was 600 s.The outlet was cooled at 0 ° C and the reaction quenched with dichloromethane.After GC analysis, 3,5-dichlorotoluene conversion rate of 60.8percentThe yield of 3,5-dichlorobenzaldehyde was 39.2percent. |
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