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Type | HazMat fee for 500 gram (Estimated) |
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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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* Storage: {[proInfo.prStorage]}
CAS No. : | 1996-51-6 | MDL No. : | MFCD00042152 |
Formula : | C6H5ClFNO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PYRUUCYNAXPEBA-UHFFFAOYSA-N |
M.W : | 209.63 | Pubchem ID : | 282751 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.19 |
TPSA : | 68.54 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.12 cm/s |
Log Po/w (iLOGP) : | 1.26 |
Log Po/w (XLOGP3) : | 2.06 |
Log Po/w (WLOGP) : | 3.09 |
Log Po/w (MLOGP) : | 1.34 |
Log Po/w (SILICOS-IT) : | 1.08 |
Consensus Log Po/w : | 1.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.74 |
Solubility : | 0.38 mg/ml ; 0.00181 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.13 |
Solubility : | 0.156 mg/ml ; 0.000744 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.87 |
Solubility : | 0.286 mg/ml ; 0.00136 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.89 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P270-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P332+P313-P362-P405-P501 | UN#: | 3261 |
Hazard Statements: | H302-H315-H314 | Packing Group: | Ⅱ |
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 dichloromethane | ||
With triethylamine In dichloromethane at 0℃; for 16h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
4-Nitro-3-chlor-benzolsulfonylfluorid, Hydrierung, Raney-Ni., A.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In acetonitrile for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In acetonitrile for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In acetonitrile for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With pyridine In acetonitrile for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 71 percent / pyridine / acetonitrile / 24 h 2: pyridine / CH2Cl2 / 3 h 3: NaOH / methanol; H2O / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 71 percent / pyridine / acetonitrile / 24 h 2: pyridine / CH2Cl2 / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: pyridine / acetonitrile / 24 h 2: pyridine / CH2Cl2 / 3 h 3: NaOH / methanol; H2O / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 56 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 50 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 22 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: pyridine / acetonitrile / 24 h 2: pyridine / CH2Cl2 / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 63 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 29 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 76 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 75 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 84 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: pyridine / acetonitrile / 24 h 2: pyridine / CH2Cl2 / 3 h 3: NaOH / methanol; H2O / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: pyridine / acetonitrile / 24 h 2: pyridine / CH2Cl2 / 3 h 3: NaOH / methanol; H2O / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 42 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 87 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 29 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 65 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: pyridine / acetonitrile / 24 h 2: pyridine / CH2Cl2 / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: pyridine / acetonitrile / 24 h 2: pyridine / CH2Cl2 / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 51 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 59 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 67 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 69 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 30 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 19 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 75 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 53 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In dichloromethane at 20℃; for 18h; | B Method B; N-(2-Chloro-4-fluorosulphonylphenyl)-2-acetoxy-2-methylpropanamide A solution of 2-chloro-4-fluorosulphonylaniline (2.5 g, 12 mmol), 2-acetoxyisobutyryl chloride (2.35 g, 14 mmol) and pyridine (1.2 ml, 14.5 mmol), in DCM (50 ml) was stirred at ambient temperature for 18 h. The mixture was washed with water, dried and evaporated to dryness. The residue was purified by column chromatography using 25% EtOAc/isohexane and the oily product, the title compound (2.0 g, 5.9 mmol), solidified on standing. MS: 336. |
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