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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. : | 87417-71-8 | MDL No. : | MFCD03412453 |
Formula : | C7H5Cl2F | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CMGAVHMLDNAXBU-UHFFFAOYSA-N |
M.W : | 179.02 | Pubchem ID : | 14877933 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.17 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
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) : | -5.06 cm/s |
Log Po/w (iLOGP) : | 2.22 |
Log Po/w (XLOGP3) : | 3.29 |
Log Po/w (WLOGP) : | 3.49 |
Log Po/w (MLOGP) : | 3.95 |
Log Po/w (SILICOS-IT) : | 3.85 |
Consensus Log Po/w : | 3.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.4 |
Solubility : | 0.0712 mg/ml ; 0.000398 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.97 |
Solubility : | 0.194 mg/ml ; 0.00108 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.31 |
Solubility : | 0.00875 mg/ml ; 0.0000489 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.58 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501 | UN#: | 3265 |
Hazard Statements: | 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 |
---|---|---|
68.9% | With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 16h; Inert atmosphere; | 7W.A Step A: Preparation of 1- [ (3-bromophenoxy) methyl] -4-chloro-2-fluoro-benzene A mixture of 4-chloro-1- (chloromethyl) -2-fluoro-benzene (2.00 g, 11.17 mmol) , 3-bromophenol (2, 2.13 g, 12.29 mmol) , and K2CO3(4.63 g, 33.52 mmol) in DMF (30 mL) was degassed and purged with N2for 3 times, and then the mixture was stirred at 20for 16 hr under N2atmosphere. The reaction mixture was diluted with H2O (100 mL) and extracted with EA (30mL *3) . The combined organic layers were washed with aqueous NaCl (20 mL) , dried with anhydrous Na2SO4, filtered, and concentrated under reduced pressure to give a residue. The residue was purified by column chromatography (SiO2, Petroleum ether/Ethyl acetate=0%to 20%) . 1- [ (3-bromophenoxy) methyl] -4-chloro-2-fluoro-benzene (2.43 g, 68.9%yield) was obtained as a white solid. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (t, J=8.00 Hz, 1 H) 7.09 -7.24 (m, 5 H) 6.87 -6.96 (m, 1 H) 5.07 (s, 2 H) |
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