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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. : | 64695-78-9 | MDL No. : | MFCD00009890 |
Formula : | C6H2Br2F2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JTEZQWOKRHOKDG-UHFFFAOYSA-N |
M.W : | 271.88 | Pubchem ID : | 94949 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.76 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.47 cm/s |
Log Po/w (iLOGP) : | 2.34 |
Log Po/w (XLOGP3) : | 3.5 |
Log Po/w (WLOGP) : | 4.33 |
Log Po/w (MLOGP) : | 4.63 |
Log Po/w (SILICOS-IT) : | 4.05 |
Consensus Log Po/w : | 3.77 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.17 |
Solubility : | 0.0182 mg/ml ; 0.0000669 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.18 |
Solubility : | 0.178 mg/ml ; 0.000656 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.66 |
Solubility : | 0.00595 mg/ml ; 0.0000219 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.53 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364 | UN#: | 1993 |
Hazard Statements: | H315-H319-H225 | 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 |
---|---|---|
94% | at 20 - 50℃; for 4.83333 h; | First, 84 mg (1.5 mmol) of iron powder was dispersed in 7.53 g (50 mmol) of 1,2-difluorobenzene, and the internal temperature was adjusted to 20°C. Subsequently, 18.4 g (115 mmol) of bromine was added dropwise over a period of 50 minutes. During this period, the internal temperature was maintained at about 20°C. Following the completion of the dropwise addition of bromine, the internal temperature was raised to 40°C, the mixture was reacted for 2 hours, and the internal temperature was then further raised to 50°C and the reaction was continued for a further 2 hours. Following completion of the reaction, the reaction mixture was cooled to room temperature and poured into an aqueous solution prepared by dissolving 25.2 g of sodium bicarbonate and 12.6 g of sodium sulfite in 100 ml of water. The product was then extracted with ethyl acetate. The extracted solution was washed once with each of water and a saturated saline solution, and was then dried over magnesium sulfate. Following removal of the magnesium sulfate by filtration, quantitative analysis of the solution by HPLC revealed a reaction yield of 94percent of the target product 1,2-dibromo-4,5-difluorobenzene. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With sulfuric acid; nitric acid In water at 20 - 35℃; for 1.5 h; | First, 8 mL of 30percent by mass fuming sulfuric acid was cooled to 5°C, and 1.45 g of 65percent nitric acid (equivalent to 15 mmol of nitric acid) was then added gradually. Following completion of the addition, the temperature was raised to room temperature, and after stirring for 5 minutes, 2.71 g (10 mmol) of 1,2-dibromo-4,5-difluorobenzene was added. The temperature of the reaction mixture was raised to 35°C, the mixture was stirred for 1 hour 30 minutes, and the temperature was then cooled to room temperature. The reaction mixture was poured onto ice, and the product was extracted with ethyl acetate. The resulting ethyl acetate solution was washed twice with water, and then with a saturated aqueous solution of sodium bicarbonate and a saturated saline solution, before being dried over magnesium sulfate. The magnesium sulfate was then removed by filtration, and quantitative analysis of the resulting solution by HPLC revealed a reaction yield of 94percent of the target product 1,2-dibromo-4,5-difluoro-3-nitrobenzene. |
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