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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 83-38-5 | MDL No. : | MFCD00003307 |
Formula : | C7H4Cl2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 175.01 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.85 |
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) : | -5.49 cm/s |
Log Po/w (iLOGP) : | 1.64 |
Log Po/w (XLOGP3) : | 2.64 |
Log Po/w (WLOGP) : | 2.81 |
Log Po/w (MLOGP) : | 2.63 |
Log Po/w (SILICOS-IT) : | 3.26 |
Consensus Log Po/w : | 2.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.97 |
Solubility : | 0.189 mg/ml ; 0.00108 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.65 |
Solubility : | 0.393 mg/ml ; 0.00224 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.57 |
Solubility : | 0.0467 mg/ml ; 0.000267 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.09 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 | UN#: | 1759 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
30.5 g | Stage #1: With potassium hydroxide In water for 2.5 h; Reflux Stage #2: With hydrogenchloride In water for 1 h; |
After potassium hydroxide (30.8 g) was dissolved in water (179 ml), thioglycolic acid (19.4 g) was added to the solution, and 2 , 6-dichlorobenzaldehyde (32.0 g) was further added. The resulting mixture was heated under reflux for 2.5 hours. The mixture was allowed to cool, and then allowed to stand at room temperature overnight. The precipitated crystals (potassium 4- chlorobenzo[b] thiophen-2-carboxylate) was collected by filtration and washed with cold water. Further, the crystals were dispersed in water (256 ml). After concentrated hydrochloric acid (20 ml) was added thereto, the resulting mixture was stirred for 1 hour. The precipitated crystals were collected by filtration and washed with water. Crude crystals of this 2-carboxy-4- chlorobenzo[b] thiophene were dispersed in ethyl acetate (96 ml), and washed at room temperature. The precipitated crystals were washed with ethyl acetate, and then dried to yield 29.12 g of a dried product. The dried product was further washed with ethyl acetate, and the wash was concentrated to 70 ml. The precipitated secondary crystals were collected and dried to obtain 2-carboxy- 4-chlorobenzo[b]thiophene (1.35 g) . Yield: 30.5 g White crystals ^-NMRiDMSO-de) δρρπΐ; 7.53 (1H, t, J= 7.7 Hz), 7.58 (1H, dd, J= 7.7. 1.3 Hz), 8.03 (1H, d, J= 0.5 Hz), 8.07 (1H, d, J= 7.6 Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With potassium fluoride; tetraphenylphosphonium bromide In sulfolane at 100 - 180℃; for 2 h; Inert atmosphere | 34.8 g (0.6 mo) KF is dissolved in 250 m sulfolan under nitrogen for 2h at 100°C. By azeotropic distiNation water is removed. 20 g (0,11 mo) 26-dichlorobenzadehyde and 2.8 g (6.68 mmo) tetrapheny phosphoniumbromide are given to the water-free mixture and heated overnight to 180°C. The resu[ting dark so’ution is fi[tered, the solid washed with ethy’ acetate and the ‘ow-boNing components removed by water pressure evaporation. By vacuum dsUNation (24 mbar, 85-86°C) the color’ess product is obtained, yield 77percent |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With sodium tetrahydroborate In ethanol at 20℃; for 2 h; | To a solution of 3,5-dichlorobenzaldehyde (340 mg, 1.94 mmol) in ethanol (4 mL)Sodium borohydride (74 mg, 1.94 mmol) was added.After stirring at room temperature for 2 hours, 1N hydrochloric acid was added to quench the reaction. The solvent was distilled off under reduced pressure. The residue was dissolved in ethyl acetate (10 mL), washed with 1N hydrochloric acid and then water (10 mL×2), and the organic phase was dried over anhydrous sodium sulfate. After concentration, the product 3-e (320 mg) was obtained. 94percent). |
90% | Stage #1: With Triethoxysilane; [cis-Fe(H)(SPh)(PMe3)4] In tetrahydrofuran at 50℃; for 2 h; Stage #2: With methanol; sodium hydroxide In tetrahydrofuran; water at 60℃; for 24 h; |
General procedure: To a 25 mL Schlenk tube containing a solution of 1 in 2 mL of THF was added an aldehyde (1.0 mmol) and (EtO)3 SiH (0.20 g, 1.2 mmol). The reaction mixture was stirred at 50–55 °C until there was no aldehyde left (monitored by TLC and GC–MS). The reaction was then quenched byMeOH (2mL) and a 10percent aqueous solution of NaOH (5 mL) with vigorous stirring at 60 °C for about 24 h.The organic product was extracted with diethyl ether (10 mL × 3), dried over anhydrous MgSO4, and concentrated under vacuum. The alcohol product was further purified using flash column chromatography (elute with 5–10percent ethyl acetate in petroleum ether). The 1H NMR and 13C NMR spectra of the alcohol products are providedin Supporting information. |
90% | With Triethoxysilane; potassium phenyltrifluoborate In methanol at 20℃; for 0.166667 h; | Take a 25mL reaction bottle,Place a magnet in the bottle.Weigh 2,6-dichlorobenzaldehyde (0.131 g, 0.75 mmol),Potassium phenyl trifluoroborate (2.5percent eq. 3.5 mg),Add 3 mL of methanol to the reaction flask as a solvent.The pipette was then used to remove trimethoxysilane (2.2 eq. 202 μL).The reaction is carried out in an air atmosphere at room temperature.The progress of the reaction was detected by TLC.After 10 minutes, it was extracted with dichloromethane (3×40 mL).The dichloromethane phases were combined and washed with 40 mL of deionized water.Dry over anhydrous sodium sulfate,Rotary evaporation to remove the solvent,Column chromatography gave 120 mg of the product as a white solid.Yield 90percent;The NMR is as follows: |
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