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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+ |
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CAS No. : | 177738-26-0 | MDL No. : | N/A |
Formula : | C12H3Br3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZXTCMOSJRYMPCU-UHFFFAOYSA-N |
M.W : | 386.86 | Pubchem ID : | 121007881 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 73.86 |
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 : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.56 cm/s |
Log Po/w (iLOGP) : | 3.75 |
Log Po/w (XLOGP3) : | 5.78 |
Log Po/w (WLOGP) : | 4.04 |
Log Po/w (MLOGP) : | 5.04 |
Log Po/w (SILICOS-IT) : | 4.98 |
Consensus Log Po/w : | 4.72 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.18 |
Solubility : | 0.000258 mg/ml ; 0.000000667 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -5.55 |
Solubility : | 0.00109 mg/ml ; 0.00000282 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.13 |
Solubility : | 0.00284 mg/ml ; 0.00000733 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.68 |
Signal Word: | Danger | Class: | N/A |
Precautionary Statements: | P280-P304+P340+P312-P305+P351+P338+P310 | UN#: | N/A |
Hazard Statements: | H318-H332 | Packing Group: | N/A |
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 N-Bromosuccinimide; silver nitrate In acetone at 20℃; for 3h; | |
With N-Bromosuccinimide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With 1,2,2,6,6-pentamethylpiperidine; tris(dibenzylideneacetone)dipalladium(0) chloroform complex; copper(l) iodide In benzene Ambient temperature; | |
67% | With 1,2,2,6,6-pentamethylpiperidine; tris(dibenzylideneacetone)dipalladium(0) chloroform complex; copper(l) iodide In benzene at 20℃; for 8h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine; copper(I) bromide; lithium hexamethyldisilazane 1.) THF, 2.) 25 deg C; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With copper(I) bromide; lithium hexamethyldisilazane 1.) THF, -78 deg C, 30 min; -78 to 0 deg C, 2.) THF, 25 deg C, 12 h; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
562 mg | With 1,2,2,6,6-pentamethylpiperidine; copper(l) iodide In benzene at 20℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 2: Bu4NF |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 2: Bu4NF 3: 34 percent / Cu2+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With iron(III) chloride In 1,2-dichloro-ethane at 56℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | With 1,10-Phenanthroline; copper(ll) sulfate pentahydrate; potassium carbonate In toluene at 90℃; for 15h; Inert atmosphere; | N,N',N''-(benzene-1,3,5-triyltris(ethyne-2,1-diyl))tris(N,4-dimethylbenzenesulfonamide) To a solution of 1,3,5-tris(bromoethynyl)benzene (68 mg; 0.175 mmol) in 1 ml of dried toluene was added 130 mg of N-methyltosylamide (0.704 mmol), 194 mg of K2CO3(1.41 mmol), 17.5 mg of CuSO4*5H2O (0.0704 mmol), and 25 mg of 1,10-phenantroline (0.141 mmol). The flask was fitted with a condenser and put under nitrogen. The mixture was stirred for 15 h at 90°C. The solvent was evaporated and the residue was dissolved in CH2Cl2 and filtered. The filtrate was then concentrated under vacuum and purified by column chromatography (CH2Cl2:cyclohexane 6:4) to givethe trisynamide 6 (50 mg, 0.0714mmol, 41%). Rf = 0.24 (cyclohexane:EtOAc 7:3). 1H NMR (400MHz, CDCl3) δ 7.74 (6H, d,J = 8.3 Hz), 7.32 (6H, d, J = 8.0 Hz), 7.15(3H, s), 3.06 (9H, s), 2.38 (9H, s). 13C NMR (100 MHz, CDCl3)δ 145.0, 133.0, 132.4, 129.9, 127.7,123.3, 84.9, 67.8, 39.1, 21.6. HRMS (ESI) calculated for C36H33N3O6NaS3[M+Na]+ 722.1429, found 722.1432. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With potassium phosphate; 1,10-Phenanthroline; copper(ll) sulfate pentahydrate In toluene at 80℃; Inert atmosphere; Schlenk technique; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With N-Bromosuccinimide; silver nitrate In acetone at 20℃; for 4h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium bromide; NaBrO3; azobisisobutyronitrile; sulfuric acid / 1,2-dichloro-ethane; lithium hydroxide monohydrate / Reflux 2: potassium-t-butoxide / <i>tert</i>-butyl alcohol / 35 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With potassium-t-butoxide In <i>tert</i>-butyl alcohol at 35℃; | 11.2 General procedure: (2) At a certain temperature, add tBuOK (2.1 mmol), tBuOH (3 mL), (1,1,2-tribromoethyl)benzene (1.0 mmol) into the reaction flask, stir the reaction at 35°C, and a thin layer Chromatography was followed. After the reaction was completed, an appropriate amount of water and ethyl acetate were added, and the mixture was separated and extracted with ethyl acetate. The organic phases were combined, dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure. The residue was separated and purified by column chromatography to obtain (2-bromoethynyl)benzene as a white solid, yield 177 mg, yield 98%. |
82% | With potassium-t-butoxide In <i>tert</i>-butyl alcohol at 35℃; | 11 General procedure: (2) At a certain temperature, add tBuOK (2.1 mmol), tBuOH (3 mL), (1,1,2-tribromoethyl)benzene (1.0 mmol) into the reaction flask, stir the reaction at 35°C, and a thin layer Chromatography was followed. After the reaction was completed, an appropriate amount of water and ethyl acetate were added, and the mixture was separated and extracted with ethyl acetate. The organic phases were combined, dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure. The residue was separated and purified by column chromatography to obtain (2-bromoethynyl)benzene as a white solid, yield 177 mg, yield 98%. |