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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. : | 77668-42-9 | MDL No. : | MFCD00792559 |
Formula : | C8H3Cl2NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FIBBFBXFASKAON-UHFFFAOYSA-N |
M.W : | 200.02 | Pubchem ID : | 2735968 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.41 |
TPSA : | 40.86 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) : | -5.55 cm/s |
Log Po/w (iLOGP) : | 1.53 |
Log Po/w (XLOGP3) : | 2.78 |
Log Po/w (WLOGP) : | 2.7 |
Log Po/w (MLOGP) : | 1.92 |
Log Po/w (SILICOS-IT) : | 2.95 |
Consensus Log Po/w : | 2.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.14 |
Solubility : | 0.146 mg/ml ; 0.000732 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.29 |
Solubility : | 0.102 mg/ml ; 0.000508 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.67 |
Solubility : | 0.0429 mg/ml ; 0.000214 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.43 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P501-P261-P273-P270-P271-P264-P280-P391-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 | UN#: | 3439 |
Hazard Statements: | H300-H311+H331-H315-H319-H400 | 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 |
---|---|---|
80% | With copper(l) iodide In acetonitrile at 20℃; for 6 - 9 h; | 1. Synthesis of 2,3-dichlorobenzoyl cyanide2,3-Dichlorobenzoyl chloride (20.0 g, 100 mmol) and copper(I) iodide (0.90 g, 4.7 mmol) were suspended in acetonitrile (50 mL) and stirred at room temperature until a yellow homogeneous solution formed. Solid sodium cyanide (5.15 g, 1 10 mmol) was charged within 5 to 8 hours. After complete addition the reaction mixture was stirred for one hour, monitoring completion of the reaction by HPLC. The formed inorganic salts (mainly NaCl) were filtered off and washed with acetonitrile (15 mL). The acetonitrile was distilled off at reduced pressure (about 150 mbar). Sodium metabisulfte (Na2S2Os, 0-4 g, 3 mmol) was added to remove traces of iodine. The product was finally isolated by vacuum distillation at 140 0C (jacket temperature), b.p. 115 °C (2 mbar).The isolated yield of 2,3-dichlorobenzoyl cyanide (m.p. 60 °C) was >80 percent with a purity of 100percent (according to analytical HPLC). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94.2% | at 160 - 165℃; for 7 h; | Example 6: Synthesis of 2,3-dichlorobenzoyl cyanide; A reactor was loaded with 350.0 g of 2,3-dichlorobenzoyl chloride (1.67 moles) and 200.0 g of cuprous cyanide. The mixture was heated to 160-165 0C and stirred at this temperature for 7 hours. The mixture was cooled to 85 0C and 1200 ml of toluene was added to the mixture. The mixture was stirred for 1 hour at 60 0C, cooled to 15 0C and the inorganic salts were filtrated. The solvent toluene was distilled from the filtrate at 55 0C under reduced pressure. The crude product was crystallised from petroleum ether giving 323.3 g of 2,3-dichlorobenzoyl cyanide with an assay of 97.4 percent. Yield was 94.2 percent. |
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