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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. : | 821-06-7 | MDL No. : | MFCD00000249 |
Formula : | C4H6Br2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RMXLHIUHKIVPAB-OWOJBTEDSA-N |
M.W : | 213.90 | Pubchem ID : | 641245 |
Synonyms : |
|
Num. heavy atoms : | 6 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.61 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
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) : | -6.14 cm/s |
Log Po/w (iLOGP) : | 2.22 |
Log Po/w (XLOGP3) : | 2.06 |
Log Po/w (WLOGP) : | 2.33 |
Log Po/w (MLOGP) : | 2.81 |
Log Po/w (SILICOS-IT) : | 2.11 |
Consensus Log Po/w : | 2.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.33 |
Solubility : | 0.996 mg/ml ; 0.00466 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.69 |
Solubility : | 4.38 mg/ml ; 0.0205 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.49 |
Solubility : | 0.691 mg/ml ; 0.00323 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.23 |
Signal Word: | Danger | Class: | 8,6.1 |
Precautionary Statements: | P260-P264-P270-P280-P301+P310-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 | UN#: | 2923 |
Hazard Statements: | H301-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 |
---|---|---|
58% | With bromine In tetrachloromethane at -78 - 20℃; for 16 h; | EXAMPLE 1 (E)-1,4-dibromo-2-butene (A) 1,3-Butadiene (60 mL, 0.70 mol) was received in a 500 mL round-bottomed flask which was placed into a -78° C. bath. CCl4 (100 mL), which was already cooled to -20° C., was slowly added to the above flask while maintaining the temperature of the mixture below -20° C. Bromine was then added to the above solution drop wise for 2 h at -20° C. The reaction mixture was stirred vigorously at room temperature for 14 h, and most of the solvent was removed under reduced pressure. The crude product was recrystallized from cold hexanes to give white crystalline 1,4-dibromide (A) (62.4 g, 0.29 mmol) in 58percent yield. Rf=0.74 (hexanes:EtOAc=4:1). 1H NMR (300.40 MHz, CDCl3) δ 3.89-4.02 (m, 4H), 5.90-6.05 (m, 2H) ppm. |
58% | With bromine In tetrachloromethane at -78 - 20℃; for 16 h; | 1,3-Butadiene (60 mL, 0.70 mol) was received in a 500 mL round-bottomed flask which was placed into a -78 0C bath. CCl (100 mL), which was already cooled to -204°C, was slowly added to the above flask while maintaining the temperature of the mixture below -20 0C. Bromine was then added to the above solution drop wise for 2 h at -20 0C. The reaction mixture was stirred vigorously at room temperature for 14 h, EPO <DP n="11"/>and most of the solvent was removed under reduced pressure. The crude product was recrystallized from cold hexanes to give white crystalline 1,4-dibromide (A) (62.4 g, 0.29 mmol) in 58percent yield.[55] R = 0.74 (hexanes:EtOAc = 4: 1).[56] 1U NMR (300.40 MHz, CDCl ) δ 3.89-4.02 (m, 4H), 5.90-6.05 (m, 2H) ppm. |