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. : | 5527-94-6 | MDL No. : | MFCD00143295 |
Formula : | C7H6ClF | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MHXNHUSVBYUTJL-UHFFFAOYSA-N |
M.W : | 144.57 | Pubchem ID : | 2736590 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.38 |
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) : | -4.75 cm/s |
Log Po/w (iLOGP) : | 2.19 |
Log Po/w (XLOGP3) : | 3.42 |
Log Po/w (WLOGP) : | 3.21 |
Log Po/w (MLOGP) : | 3.64 |
Log Po/w (SILICOS-IT) : | 3.37 |
Consensus Log Po/w : | 3.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.38 |
Solubility : | 0.0597 mg/ml ; 0.000413 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.1 |
Solubility : | 0.115 mg/ml ; 0.000794 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.66 |
Solubility : | 0.0319 mg/ml ; 0.000221 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.24 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | 1993 |
Hazard Statements: | H225-H315-H319-H335 | 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 |
---|---|---|
94.2% | at 15℃; for 10 h; | Into 9931g of acetic acid, 2.7g of manganese acetate, 105g98percent sulfuric acid to a 20L autoclave, and then put into 99percent 3-fluoro-chlorotoluene 870g (5.96mol), stirred mixture was cooled to 15 , ozone slowly into 215g (total 10H); after completion of the reaction of nitrogen with the ozone photodissociation process; temperature and pressure recovery acetate, layers were separated and the product is recovered 988G, to give 3-fluoro-4-chlorobenzoic acid, 98.2percent pure, a yield of about 94.2 percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.31 mg | at 0℃; for 0.5 h; | (Step 1) Synthesis of 1-chloro-2-fluoro-4-methyl-5-nitrobenzene 1-Chloro-2-fluoro-4-methylbenzene (1.00 g) was dissolved in TFA (10 mL). The solution was cooled to 0° C., and then, fuming nitric acid (5.0 mL) was added dropwise thereto. The mixture was stirred at 0° C. for 30 minutes, and then, the solution was added to an aqueous sodium bicarbonate solution and neutralized, followed by extraction with chloroform. The extract was dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure. The obtained residue was purified by silica gel chromatography (hexane/ethyl acetate) to obtain 1.31 g of the title compound as a white solid. |
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