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type | HazMat fee |
Excepted Quantity | Free |
Inaccessible (Haz class 6.1), Domestic | USD 41.00 |
Inaccessible (Haz class 6.1), International | USD 64.00 |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 83.00 |
Accessible (Haz class 3, 4, 5 or 8), International | USD 133.00 |
Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
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CAS No. : | 1851-09-8 | MDL No. : | MFCD00045626 |
Formula : | C8H6ClNO2S | Boiling Point : | 421.2°C at 760 mmHg |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 215.66 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.1 |
TPSA : | 66.31 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) : | -6.5 cm/s |
Log Po/w (iLOGP) : | 1.11 |
Log Po/w (XLOGP3) : | 1.57 |
Log Po/w (WLOGP) : | 2.72 |
Log Po/w (MLOGP) : | 1.47 |
Log Po/w (SILICOS-IT) : | 1.62 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.38 |
Solubility : | 0.908 mg/ml ; 0.00421 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.577 mg/ml ; 0.00267 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.44 |
Solubility : | 0.079 mg/ml ; 0.000366 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.23 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501 | UN#: | 3439 |
Hazard Statements: | H301+H311+H331-H315-H319 | 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 |
---|---|---|
1: 56% 2: 29% | In 1,4-dioxane for 12h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With hydrogenchloride In 1,4-dioxane for 8h; | |
50% | With hydrogenchloride In 1,4-dioxane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | at 100℃; for 0.0666667h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With sodium hydrogencarbonate In ethanol; toluene for 1h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) Na, (ii) /BRN= 471392/, (iii) aq. HCl; Multistep reaction; | ||
With sodium ethanolate In 1,4-dioxane; ethanol for 44h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride at 20℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride at 20℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride at 20℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride at 20℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With acetic anhydride; zinc(II) chloride at 125 - 130℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With acetic anhydride at 140℃; for 7h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With 1,8-diazabicyclo[5.4.0]undec-7-ene In ethanol at 20℃; for 16h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
16% | Stage #1: pyridin-3-yl isothiocyanate; 2-(4-chlorobenzenesulfonyl)acetonitrile With potassium carbonate In acetone at 20℃; for 4h; Stage #2: methyl iodide In acetone at 20℃; for 16h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | Stage #1: 2-(4-chlorobenzenesulfonyl)acetonitrile; 3,5-dichlorophenylisothiocyanate With potassium carbonate In acetone at 20℃; for 17h; Stage #2: methyl iodide In acetone at 20℃; for 0.75h; | |
1.42 g (72%) | With potassium carbonate In acetone | 7.1 1 1 2-(4-Chlorophenylsulfonyl)-3-(3,5-dichlorophenylamino)-3-methylsulfanyl-2-propenenitrile To a solution of 4-chlorophenylsulfonylacetonitrile (1.00 g, 4.6 mmol) in dry acetone (10 ml) first dry potassium carbonate (1.28 g, 9.3 mmol) and then 3,5-dichlorophenyl isothiocyanate (0.99 g, 4.9 mmol) were added. The resulting mixture was stirred at room temperature under nitrogen for 4 h, and then filtered. To the filtrate methyl iodide (0.86 ml, 13.9 mmol) was added. The mixture was stirred at room temperature for 45 min.. Then pH was adjusted to 1 with 1N aqueous HCl. The precipitate was filtered off and washed with water to give 1.86 g (93%) of a crude product. Recrystallisation from ethyl acetate/heptane (1:1) gave 1.42 g (72%) of the title compound contaminated with 4-chlorophenylsulfonylacetonitrile. Mp 128-131° C. 1H NMR (200 MHz, CDCl3): δ=2.25 (s, 3H), 7.20 (d, 2H), 7.30 (t, 1H), 7.55 (d, 2H), 7.85 (d, 2H), 9.80 (br s, 1H); El SP/MS: 434 (M+), 436 (M+2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 60% 2: 20% | Stage #1: 2-(4-chlorobenzenesulfonyl)acetonitrile; 3,5-bistrifluoromethylphenylisothiocyanate With potassium carbonate In acetone at 20℃; for 2h; Stage #2: methyl iodide In acetone at 20℃; for 18h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | Stage #1: 2-(4-chlorobenzenesulfonyl)acetonitrile; 3,5-bistrifluoromethylphenylisothiocyanate With potassium carbonate In acetone at 20℃; for 4.5h; Stage #2: methyl iodide In acetone at 20℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | Stage #1: 2-(4-chlorobenzenesulfonyl)acetonitrile; 1-isothiocyanato-3,5-dimethoxybenzene With potassium carbonate In acetone at 20℃; for 2.25h; Stage #2: methyl iodide In acetone at 20℃; for 4h; | |
1.27 g (65%) | With potassium carbonate In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; acetone | 10.1 1 1 2-(4-Chlorophenylsulfonyl)-3-(3,5-dimethoxyphenylamino)-3-methylsulfanyl-2-propenenitrile To a solution of 4-chlorophenylsulfonylacetonitrile (1.00 g, 4.6 mmol) in dry acetone (10 ml) first dry potassium carbonate (1.28 9, 9.3 mmol) and then 3,5-dimethoxyphenyl isothiocyanate (0.96 g, 4.9 mmol) were added. The resulting mixture was stirred at room temperature under nitrogen for 2 h 15 min and then filtered. To the filtrate methyl iodide (0.86 ml, 13.9 mmol) was added. The mixture was stirred at room temperature for 4 h. The reaction mixture was concentrated. The residue was dissolved in DCM, washed with water, dried (Na2SO4) and concentrated. The residue was crystallized from ethyl acetate/heptane 1:2 to give 1.27 g (65%) of the title compound. Mp 119.5-123° C.; 1H NMR (200 MHz, CDCl3): δ=2.29 (s, 3H), 3.80 (s, 6H), 3.36 (m, 3H), 7.53 (d, 2H), 7.87 (d, 2H), 9.82 (br s, 1H); El SP/MS: 424 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | Stage #1: 2-(4-chlorobenzenesulfonyl)acetonitrile; 5-isothiocyanato-benzo[1,3]dioxole With potassium carbonate In acetone at 20℃; for 60h; Stage #2: methyl iodide In acetone at 20℃; for 1.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With pyridine for 4h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | In N,N-dimethyl-formamide at 20℃; for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With pyridine for 10h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With N,N'-dibenzyl-N,N,N',N'-tetramethylethylenediammonium bis(permanganate); acetic acid In acetonitrile at 20℃; for 0.0333333h; | |
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; for 2h; | ||
With dihydrogen peroxide; acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With chloro-trimethyl-silane In N,N-dimethyl-formamide Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With chloro-trimethyl-silane In N,N-dimethyl-formamide Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With chloro-trimethyl-silane In N,N-dimethyl-formamide Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 83 percent / pyridine / 10 h / Heating 2: 90 percent / K2CO3 / dimethylformamide / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 83 percent / pyridine / 10 h / Heating 2: 90 percent / K2CO3 / dimethylformamide / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 83 percent / pyridine / 10 h / Heating 2: 89 percent / K2CO3 / dimethylformamide / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 83 percent / pyridine / 10 h / Heating 2: 90 percent / K2CO3 / dimethylformamide / 20 °C 3: 63 percent / POCl3 / 2 h / 60 - 70 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 83 percent / pyridine / 10 h / Heating 2: 89 percent / K2CO3 / dimethylformamide / 20 °C 3: 59 percent / POCl3 / 2 h / 60 - 70 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 83 percent / pyridine / 10 h / Heating 2: 90 percent / K2CO3 / dimethylformamide / 20 °C 3: 58 percent / POCl3 / 2 h / 60 - 70 °C |
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