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. : | 452-64-2 | MDL No. : | MFCD00039217 |
Formula : | C8H9F | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WYHBENDEZDFJNU-UHFFFAOYSA-N |
M.W : | 124.16 | Pubchem ID : | 253306 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.33 |
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) : | -5.2 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 2.62 |
Log Po/w (WLOGP) : | 2.86 |
Log Po/w (MLOGP) : | 3.37 |
Log Po/w (SILICOS-IT) : | 3.19 |
Consensus Log Po/w : | 2.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.75 |
Solubility : | 0.219 mg/ml ; 0.00176 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.27 |
Solubility : | 0.667 mg/ml ; 0.00537 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.41 |
Solubility : | 0.0487 mg/ml ; 0.000393 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501 | UN#: | 1993 |
Hazard Statements: | H225 | 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 |
---|---|---|
94% | Stage #1: With potassium permanganate; water In <i>tert</i>-butyl alcoholHeating / reflux |
Preparation of B: 4-Fluoro-l,2-dimethyl benzene A (50.Og, 402.7mmol) and a large excess of KMnO4 (40Og, 2.54mol) are dissolved in 150OmL of a water/t-butanol (70/30percent, v/v) mixture. The reaction mixture is refluxed overnight. EtOH (90OmL) is added to destroy unreacted KMnO4 and the alcohols are distilled off. The resulting brown suspension is filtered through a celite pad. The colorless solution is concentrated and acidified with cone. HCl to pH 1. The product is filtered and the aqueous phase is extracted with EtOAc and dried over Na2SO4. 70.Og (94percent) of white solid B is obtained after evaporation under reduced pressure.1H-NMR (400 MHz, DMSO-d6): δ 7.39 (m, IH), 7.63 (br s, IH), 7.99 (br s, IH). |
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