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. : | 493038-93-0 | MDL No. : | MFCD04038259 |
Formula : | C8H5ClFN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GWPLYSLPTCBNDL-UHFFFAOYSA-N |
M.W : | 169.58 | Pubchem ID : | 2734836 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.93 |
TPSA : | 23.79 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) : | -5.69 cm/s |
Log Po/w (iLOGP) : | 1.86 |
Log Po/w (XLOGP3) : | 2.31 |
Log Po/w (WLOGP) : | 2.97 |
Log Po/w (MLOGP) : | 2.79 |
Log Po/w (SILICOS-IT) : | 3.18 |
Consensus Log Po/w : | 2.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.68 |
Solubility : | 0.351 mg/ml ; 0.00207 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.45 |
Solubility : | 0.605 mg/ml ; 0.00357 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.78 |
Solubility : | 0.0283 mg/ml ; 0.000167 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 | UN#: | 3276 |
Hazard Statements: | H301+H311+H331-H315-H319 | Packing Group: | Ⅲ |
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 |
---|---|---|
100% | With benzyltri(n-butyl)ammonium chloride; acetic acid In water; toluene at 20℃; for 4 h; | To a solution of 3-chloro-5-fluorobenzyl bromide (58.23 g, 260 mmol) and acetic acid (5.35 mL, 93.6 mmol) in toluene (260 mL) was added dropwise an aqueous solution (195 mL) of sodium cyanide (48.57 g, 990 mmol) and tributylbenzylammonium chloride (5.68 g, 18.2 mmol). The reaction mixture was stirred at room temperature for 4 hr. The organic layer was separated, washed successively with water (200 mL) and saturated brine (200 mL), dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The obtained residue was purified by basic silica gel column chromatography [eluent: hexane-ethyl acetate (4:1)] to give the title compound (44.89 g) as a brown oil (yield 100percent). 1H NMR (300 MHz, CDCl3) δ 3.74 (2H, s), 6.99 (1H, d, J = 8.7 Hz), 7.05-7.13 (1H, m), 7.15 (1H, s). |
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