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. : | 136664-96-5 | MDL No. : | MFCD00792411 |
Formula : | C9H6F6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZBIUGZLUAUOIRQ-UHFFFAOYSA-N |
M.W : | 228.13 | Pubchem ID : | 2756750 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.41 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.82 cm/s |
Log Po/w (iLOGP) : | 2.36 |
Log Po/w (XLOGP3) : | 4.05 |
Log Po/w (WLOGP) : | 6.34 |
Log Po/w (MLOGP) : | 4.67 |
Log Po/w (SILICOS-IT) : | 4.36 |
Consensus Log Po/w : | 4.36 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.97 |
Solubility : | 0.0244 mg/ml ; 0.000107 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.75 |
Solubility : | 0.0402 mg/ml ; 0.000176 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.57 |
Solubility : | 0.00621 mg/ml ; 0.0000272 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.61 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 | UN#: | 1993 |
Hazard Statements: | H315-H319-H225 | 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 |
---|---|---|
77% | With N-Bromosuccinimide; sulfuric acid; trifluoroacetic acid at 20℃; for 48h; | 17.1 2, 4-Bis (trifluoromethyl) toluene (22a, 12.7g, 56 mmol) was placed in a round-bottom flask. Then 28 ml TFA and 7.8 ml H2SO4 (28% of the amount of TFA) were added. NBS (10. Og, 56 mmol, leq) was added to the reaction mixture in small portions. The reaction was allowed to run at ambient temperature over two days. After 48h the reaction was worked up. The reaction mixture was poured out to ice cold water (200ml) and the organic layer (oily residue) was separated from water layer by extraction with Et2O. Ether layer was washed with saturated NaHCO3 aqueous solution and then the layers were separated. The organic layer was collected, dried over Na2SO4 and the solvent was removed. The pure product (13. Ig, 77% yield) as a slightly yellow oil was collected.Structure determination:RP-HPLC Conditions: HP 1100 HPLC chromatograph, Waters 3.9 x 150 mm NovaPak HR C18 column with guard column, 0.010 mL injection, 1.5 mL/min, 1.500 mL injection loop, 254 nm detection, A = water (0.1% v/v TFA) and B = MeCN (0.1% v/v TFA) , gradient 10% B 1 min, 10-80% B over 9 min, 80-100% B over 1 min, 100 %B 1 min, retention time 12.3 min. 1H NMR (400 MHz, CDCl3): δ 2.54 (s, 3H), 7.64 (s, IH), 8.00 (s, IH). |
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