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. : | 85070-57-1 | MDL No. : | MFCD11976782 |
Formula : | C9H8BrFO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VPJNOBUHVFOGIO-UHFFFAOYSA-N |
M.W : | 247.06 | Pubchem ID : | 18759821 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.52 |
TPSA : | 26.3 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) : | -6.12 cm/s |
Log Po/w (iLOGP) : | 2.35 |
Log Po/w (XLOGP3) : | 2.38 |
Log Po/w (WLOGP) : | 2.78 |
Log Po/w (MLOGP) : | 3.11 |
Log Po/w (SILICOS-IT) : | 3.14 |
Consensus Log Po/w : | 2.75 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.01 |
Solubility : | 0.239 mg/ml ; 0.000967 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.66 mg/ml ; 0.00267 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.02 |
Solubility : | 0.0238 mg/ml ; 0.0000964 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.82 |
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 |
---|---|---|
Multi-step reaction with 2 steps 1: sodium acetate / 150 °C 2: potassium hydroxide / methanol / 90 °C / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19% | With N-Bromosuccinimide; triphenylphosphine In dichloromethane at 0 - 25℃; | methyl 4-(bromomethyl)-2-fluoro-benzoate (Int. 2) To a solution of compound SI-6 (3.2 g, 17.4 mmol) and PPh3 (1.38 g, 5.3 mmol) in CH2Cl2(50 mL) was added NBS (3.7 g, 21 mmol) at 0 oC and then the solution was stirred at roomtemperature overnight. Then, the reaction was quenched with water and extracted withCH2Cl2. The organic layer was washed with brine, dried over anhydrous Na2SO4, filteredand concentrated to give the crude product which was purified by column chromatographyto obtain Int. 2 (0.83 g, 19%) as a white solid. ESI-MS m/z 247 [M+H]+ calc. forC9H8BrFO2. This intermediate was used in the next step without further characterization. |
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