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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+ |
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Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
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CAS No. : | 15258-72-7 | MDL No. : | MFCD00190097 |
Formula : | C7H5Cl2NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JSBDLOYGWAITKA-UHFFFAOYSA-N |
M.W : | 206.03 g/mol | Pubchem ID : | 20200498 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.04 |
TPSA : | 45.82 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) : | -5.35 cm/s |
Log Po/w (iLOGP) : | 1.53 |
Log Po/w (XLOGP3) : | 3.11 |
Log Po/w (WLOGP) : | 2.84 |
Log Po/w (MLOGP) : | 2.92 |
Log Po/w (SILICOS-IT) : | 1.29 |
Consensus Log Po/w : | 2.34 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.31 |
Solubility : | 0.0998 mg/ml ; 0.000485 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.74 |
Solubility : | 0.0374 mg/ml ; 0.000182 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.42 |
Solubility : | 0.0781 mg/ml ; 0.000379 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3261 |
Hazard Statements: | H302-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 |
---|---|---|
With triethylamine In ethanol for 20h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In ethanol for 20h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In ethanol for 20h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium ethanolate In ethanol for 1.5h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: tetrahydrofuran / 20 h / Heating 4: phosphorus oxychloride / 4 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: tetrahydrofuran / 20 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating 4: 75 g / phosphorus oxychloride / 4 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: sodium bicarbonate / CHCl3 / 4 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / 20 h at room temperature then 3 h reflux | ||
Multi-step reaction with 6 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating 4: 75 g / phosphorus oxychloride / 4 h / Heating 5: 42 g / ammonia / ethanol / 20 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: sodium bicarbonate / CHCl3 / 4 h / Ambient temperature 3: ammonia / methanol / room temperature for 20 h then reflux for 5 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / room temperature for 20 h then reflux for 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / room temperature for 20 h then reflux for 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / room temperature for 20 h then reflux for 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: tetrahydrofuran / 20 h / Heating 4: phosphorus oxychloride / 4 h / Heating 5: ethanol / 3 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / 20 h at room temperature then 3 h reflux 4: K2CO3 | ||
Multi-step reaction with 6 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating 4: 75 g / phosphorus oxychloride / 4 h / Heating 5: 42 g / ammonia / ethanol / 20 h / Heating 6: K2CO3 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating 4: 75 g / phosphorus oxychloride / 4 h / Heating 5: 51 percent / ethanol / 3 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / 20 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / 20 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / 20 h at room temperature then 3 h reflux | ||
Multi-step reaction with 5 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating 4: 75 g / phosphorus oxychloride / 4 h / Heating 5: 42 g / ammonia / ethanol / 20 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: NaOEt / ethanol / 1.5 h / Heating 2: 6 N aq. HCl / 21 h / Heating 3: H2O / 30 h / Heating 4: 10percent ethanolic HCl / 18 h / Heating 5: H2 / 10percent Pd/C / dimethylformamide / 3 h / Heating 6: iodine / methanol / 0.25 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: NaOEt / ethanol / 1.5 h / Heating 2: 6 N aq. HCl / 21 h / Heating 3: H2O / 30 h / Heating 4: 10percent ethanolic HCl / 18 h / Heating 5: H2 / 10percent Pd/C / dimethylformamide / 3 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With hydrogenchloride In water | 16.A.b (b) (b) 5-[(2-Chloro-6-nitrophenyl)methyl]-2,4-imidazolidinedione (R1 =R2 =H, R3 =Cl) A mixture of DL-N-(aminocarbonyl)-2-chloro-6-nitrophenylalanine (6.15 g, 21 mmol) prepared from 2-chloro-6-nitrobenzyl chloride according to steps 1, 2 and 3 above, concentrated hydrochloric acid (70 mL) and water (70 mL) was heated on a steam bath. After 45 minutes, the mixture was cooled, filtered and the solid washed with water and dried in air to give 5-[(2-chloro-6-nitrophenyl)methyl]-2,4imidazolidinedione (4.90 g, 85%), which was used without further purification. An analytical sample was prepared by dissolving a sample of the crude material (0.6 g) in boiling ethanol (30 mL) and adding ether to precipitate pure material (0.48 g). m.p. 210°-212° C. (dec). Spectral data were in accord with the assigned structure. Anal. Calcd. for C10 H8 ClN3 O4: C, 44.54; H, 2.99; N, 15.58; Cl, 13.15. Found: C, 44.57; H, 3.07; N, 15.42; Cl, 13.08. |
Multi-step reaction with 4 steps 1: NaOEt / ethanol / 1.5 h / Heating 2: 6 N aq. HCl / 21 h / Heating 3: H2O / 30 h / Heating 4: 10percent ethanolic HCl / 18 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: NaOEt / ethanol / 1.5 h / Heating 2: 6 N aq. HCl / 21 h / Heating 3: H2O / 30 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: NaOEt / ethanol / 1.5 h / Heating 2: 6 N aq. HCl / 21 h / Heating |
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