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. : | 320-41-2 | MDL No. : | MFCD00060671 |
Formula : | C8H3ClF3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GRNQHTXPUDZMGB-UHFFFAOYSA-N |
M.W : | 205.56 | Pubchem ID : | 2773495 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.17 |
TPSA : | 23.79 Ų |
GI absorption : | High |
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) : | -5.36 cm/s |
Log Po/w (iLOGP) : | 1.97 |
Log Po/w (XLOGP3) : | 3.09 |
Log Po/w (WLOGP) : | 4.38 |
Log Po/w (MLOGP) : | 3.08 |
Log Po/w (SILICOS-IT) : | 3.46 |
Consensus Log Po/w : | 3.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.34 |
Solubility : | 0.0947 mg/ml ; 0.000461 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.26 |
Solubility : | 0.114 mg/ml ; 0.000553 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.99 |
Solubility : | 0.0209 mg/ml ; 0.000102 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.83 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P264-P270-P271-P280-P363-P302+P352-P304+P340-P305+P351+P338-P312-P330-P361-P405-P501 | UN#: | 3276 |
Hazard Statements: | H311-H319-H315-H302+H332 | 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 |
---|---|---|
63% | With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 80℃; | Add 4-chloro-l-iodo-2-trifluromethylbenzene (1500 mg, 4.89 πunol), zinc cyanide (345 mg, 2.94 mmol), and tetrakis(triρhenylphosphine)ρalladium(0) (564 mg, 0.488 mmol) to anhydrous N,N-dimethylformamide (40 mL). Heat to 80 0C overnight. Cool to room temperature, dilute with toluene, wash with 2 N ammonium hydroxide (3x), saturated aqueous sodium chloride, dry, filter, concentrate to give a residue. Chromatograph the residue on silica gel eluting with hexanes/dichloromethane, to give 4- chloro-2-trifluoromethylbenzonitrile (630 mg, 63percent): 1H NMR (400 MHz, CDCl3) δ 7.81- 7.78 (m, 2H), 7.67 (dd, IH, J = 8.4, 2.4 Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | at 100℃; | Add 4-chloro-2-trifluoromethyl-benzonitrile to formic acid (96percent) (15 mL) and water (3 mL). Add nickel-aluminun alloy (1260 mg). Heat at 100 0C overnight. Dilute with ethyl acetate and filter through Celite.(R).. Extract the filtrate with 1 N sodium hydroxide and saturated aqueous sodium chloride, dry (sodium sulfate), filter, and concentrate to give 4-chloro-2-trifluoromethylbenzaldehyde (555 mg, 87percent): 1HNMR (400 MHz, MeOH-d4) δ 10.29 (m, IH), 8.10 (d, IH, J = 8.4 Hz), 7.91 (d, IH, J = 1.6 Hz)5 7.85 (dd, IH, J = 8.4, 1.6 Hz). |
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