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CAS No. : | 6280-88-2 | MDL No. : | MFCD00007214 |
Formula : | C7H4ClNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JAHIPDTWWVYVRV-UHFFFAOYSA-N |
M.W : | 201.56 | Pubchem ID : | 80475 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.23 |
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) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 0.81 |
Log Po/w (XLOGP3) : | 2.08 |
Log Po/w (WLOGP) : | 1.95 |
Log Po/w (MLOGP) : | 1.11 |
Log Po/w (SILICOS-IT) : | -0.26 |
Consensus Log Po/w : | 1.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.61 |
Solubility : | 0.495 mg/ml ; 0.00246 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.46 |
Solubility : | 0.0707 mg/ml ; 0.000351 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.77 |
Solubility : | 3.4 mg/ml ; 0.0169 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.75 |
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 |
---|---|---|
96% | With trichloroisocyanuric acid; bromine In tetrachloromethane at 10 - 100℃; for 18 h; Photolysis | General procedure: A 25 mL round bottom flask equipped with Dimroth condenser (chilled to 10 °C) was charged with nitroarenecarboxylic acid ArC02H (1.8 mmol), chloroisocyanurate, brominating agent and solvent (8 mL). The mixture was stirred and heated in an oil bath under fluorescent room light irradiation (FL). The cooled reaction mixture was filtered through short silica gel pad, washed with 1 M aq Na2S03, dried over Na2S04, filtered and concentrated in vacuo to obtain bromonitroarene ArBr. The obtained product contained between 1-5percent of the corresponding chloronitroarene ArCl as a by-product. The results are presented in Table 2. Table 2. Bromodecarboxylation of nitroarenecarboxylic acids ArC02H a |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With 2.9-dimethyl-1,10-phenanthroline; oxygen; copper (I) acetate; silver sulfate; sodium iodide In dimethyl sulfoxide at 160℃; for 24 h; Schlenk technique | Silak reaction tube equipped with a magnetic stirrer was added6.2 mg of silver sulfate,21.8 mg of copper acetate,2,9-dimethyl-1,10-phenanthroline12.5mg,40.3 mg of 2-nitro-4-chlorobenzoic acid and 45 mg of sodium iodide4 mL of dimethyl sulfoxide.The reaction was heated at 160 ° C for 24 hours in the presence of oxygen.After the reaction was completed, distilled water was added to quench the reaction,Extraction with ethyl acetate 3 times, each time 10mL,The combined organic phases are concentrated to give2-nitro-4-chloroiodobenzene 40.8 mg,The yield is 72percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With copper(I) oxide; potassium phosphate; bismuth (III) nitrate pentahydrate; palladium(II) trifluoroacetate; oxygen; sodium iodide In dimethyl sulfoxide at 170℃; for 20 h; Schlenk technique | In a Schlenk reaction tube equipped with a magnetic stirrer, 6.7 mg of palladium trifluoroacetate was added.Cuprous oxide 28.6 mg, phosphorusPotassium 6.4mg,4-chloro-2-nitrobenzoic acid 40.3 mg,Sodium iodide 36mg,bismuth nitrate pentahydrate 194mg and 2mL of dimethyl Sulfoxide.The reaction was heated at 170°C for 20 hours in the presence of oxygen. After the reaction is completed, distilled water is added to quench the reaction.useEthyl acetate was extracted 3 times.10 mL each, the combined organic phases are concentrated to give 1-chloro-3-iodo-5-nitrobenzene41.4 mg, yield 73percent. |
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