There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
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. : | 868-72-4 | MDL No. : | MFCD00043758 |
Formula : | C8H12Br2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HVICCJCVLLCDFQ-UHFFFAOYSA-N |
M.W : | 331.99 | Pubchem ID : | 136669 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 58.88 |
TPSA : | 52.6 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) : | -6.64 cm/s |
Log Po/w (iLOGP) : | 2.64 |
Log Po/w (XLOGP3) : | 2.37 |
Log Po/w (WLOGP) : | 1.64 |
Log Po/w (MLOGP) : | 1.85 |
Log Po/w (SILICOS-IT) : | 2.1 |
Consensus Log Po/w : | 2.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.93 |
Solubility : | 0.391 mg/ml ; 0.00118 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.12 |
Solubility : | 0.255 mg/ml ; 0.000767 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.62 |
Solubility : | 0.804 mg/ml ; 0.00242 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.25 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 | UN#: | 3261 |
Hazard Statements: | H302-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 |
---|---|---|
253 g | Stage #1: at 80℃; Stage #2: at 80℃; |
Thionyl chloride (323 g, 2.71 mol) was added in 70 ml portions over 2 h to adipic acid (197 g, 1.35 mol) heated at 80 °C in a three-neck round bottom flask equipped with a reflux condenser and a constant pressure dropping funnel. The mixture was stirred until gas evolution ceased and partial solid adipic acid still remained. An additional 100 ml of thionyl chloride was added in 7 h, and heating was continued until gas evolution ceased. Bromine (473 g, 2.96 mol) was added dropwise to the pale yellow reaction mixture over an ice bath, and a white precipitate formed during the addition. The white precipitate was collected by filtration and recrystallized from MeOH to offer 253 g of 3 as white power with a yield of 53percent.1H NMR (400 MHz, CDCl3, δ ppm): 2.00~2.05 (m, 2H), 2.28~2.35 (m, 2H), 3.80 (s, 6H), 4.24~4.26 (t, 2H). |
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