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. : | 165111-46-6 | MDL No. : | MFCD09864855 |
Formula : | C10H8BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QMLVCVLSZNSKJM-UHFFFAOYSA-N |
M.W : | 254.08 | Pubchem ID : | 23359115 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.27 |
TPSA : | 50.09 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) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 2.23 |
Log Po/w (XLOGP3) : | 2.05 |
Log Po/w (WLOGP) : | 2.09 |
Log Po/w (MLOGP) : | 2.02 |
Log Po/w (SILICOS-IT) : | 2.73 |
Consensus Log Po/w : | 2.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.83 |
Solubility : | 0.379 mg/ml ; 0.00149 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.73 |
Solubility : | 0.473 mg/ml ; 0.00186 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.82 |
Solubility : | 0.0384 mg/ml ; 0.000151 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.25 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-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 |
---|---|---|
66.9% | Stage #1: With N-Bromosuccinimide In tetrachloromethane at 80℃; for 0.0833333 h; Stage #2: With 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 80℃; for 16 h; |
[0510] To a solution of methyl 4-cyano-2-methylbenzoate (4.0 g, 22.83 mmol) in CCl4 (150 mL) was added NBS (4.88 g, 27.4 mmol) and the suspension was heated at 80°C for 5 min. AIBN (1.88 g, 11.42 mmol) was added and the suspension was stirred at 80°C for 16 hrs, cooled to rt and filtered. The filtrate was concentrated providing the crude product, which was purified on silica gel with EA/petroleum ether from 0percent to 5percent providing methyl 2-(bromomethyl)-4-cyanobenzoate (3.84 g, 66.9percent yield) as a white solid |
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