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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. : | 18880-04-1 | MDL No. : | MFCD00041363 |
Formula : | C7H5BrCl2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XLWSBDFQAJXCQX-UHFFFAOYSA-N |
M.W : | 239.92 | Pubchem ID : | 639726 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.3 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.8 cm/s |
Log Po/w (iLOGP) : | 2.49 |
Log Po/w (XLOGP3) : | 4.18 |
Log Po/w (WLOGP) : | 3.74 |
Log Po/w (MLOGP) : | 4.25 |
Log Po/w (SILICOS-IT) : | 4.11 |
Consensus Log Po/w : | 3.75 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.34 |
Solubility : | 0.011 mg/ml ; 0.0000458 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.89 |
Solubility : | 0.031 mg/ml ; 0.000129 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.89 |
Solubility : | 0.00307 mg/ml ; 0.0000128 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.83 |
Signal Word: | Danger | Class: | 8,6.1 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 2922 |
Hazard Statements: | H301-H314-H413 | 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 |
---|---|---|
81% | With sodium bromate; 2,2'-azobis(isobutyronitrile); sulfuric acid; sodium bromide; dibenzoyl peroxide In water; 1,2-dichloro-ethaneReflux | 3,4-dichlorotoluene (6.4 g, 40 mmol),Sodium bromate (2.5 g, 16.7 mmol), sodium bromide (3.5 g, 33.6 mmol)1,2-dichloroethane (30 mL) was added to a reaction flask equipped with a stirred, reflux condenser, thermometer and tail gas absorber, heated to reflux and rapidly added to 1/3 of the total volume of the initiator solution (0.05 g AIBN, 0.05 g of BPO was dissolved in 10 mL of 1,2-dichloroethane), and sulfuric acid (2.5 g, 25.2 mmol of concentrated sulfuric acid diluted with 2.5 mL of water) was slowly added dropwise and the remaining initiator solution was subjected to gas chromatography,After the reaction was complete, the mixture was cooled to room temperature and saturated sodium bisulfite solution was added(10 mL), stirred to red to fade, allowed to stand, separated, and the aqueous phase was extracted twice with 1,2-dichloroethane (10 mL x 2)And washed with saturated sodium chloride solution, dried and concentrated. The crude product was purified by column chromatography (elution solvent as petroleum ether) to give 7.7 g of 3,4-dichlorobenzyl bromide in 81percent yield. The product was a colorless liquid; |
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