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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+ |
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. : | 456-55-3 | MDL No. : | MFCD00040832 |
Formula : | C7H5F3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GQHWSLKNULCZGI-UHFFFAOYSA-N |
M.W : | 162.11 | Pubchem ID : | 68010 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 33.12 |
TPSA : | 9.23 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) : | -5.04 cm/s |
Log Po/w (iLOGP) : | 1.99 |
Log Po/w (XLOGP3) : | 3.17 |
Log Po/w (WLOGP) : | 3.85 |
Log Po/w (MLOGP) : | 2.3 |
Log Po/w (SILICOS-IT) : | 2.37 |
Consensus Log Po/w : | 2.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.11 |
Solubility : | 0.125 mg/ml ; 0.000769 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.03 |
Solubility : | 0.15 mg/ml ; 0.000924 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.01 |
Solubility : | 0.157 mg/ml ; 0.000971 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: | P210-P261-P305+P351+P338 | UN#: | 1993 |
Hazard Statements: | H225-H315-H319-H335 | 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 |
---|---|---|
85% | With sulfuric acid; nitric acid In dichloromethane at 0 - 30℃; for 2 h; | Trifloromethoxybenzene is nitrated with concentrated Sulphuric acid + concentrated nitric acid at OOc (Nitration mixture) to 35°C.The reaction produces mixture of isomers having close boiling points. Between ortho and para isomer, para isomer was formed as major and is about 90percent. And the by-product formed during the reaction is Sulphuric acid and water. The crude product isolated by using DCM layer separation followed by the evaporation of DCM solvent.Trifluoromethoxy benzene(1 18g) and dichloromethane(590g) are charged in glass round bottomed flask and cooled to about 0°C. The nitration mixture (HNO3 (58.24g) +H2504(174.24g)) was added from top at temperature in the range of 5° to 10°C for about 1 hour. The temperature of the mixture was raised slowly to 30°C and maintained for additional 1 hour. After the completion of the reaction, the reaction mass was quenched into ice cold water and solvent layers were separated. The aqueous layers so extracted with the solvent were combined with the solvent layers,dried and evaporated to obtain 1-Nitro-4-trifluoromethoxy-benzene (135g) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83.8% | at 100℃; for 16 h; | Step 2 1-bromo-4-(trifluoromethoxy)benzene Trifluoromethoxybenzene 6c (11.35 g, 70 mmol) was dissolved in 3.57 mL liquid bromine, followed by addition of iron (0.24 g). The reaction mixture was stirred for 16 hours at 100° C. 450 mL of dichloromethane were added and the organic extract was washed with 6 M hydrochloric acid (140 mL), 10percent sodium hydrogen sulfite solution (140 mL) and saturated sodium chloride solution (140 mL), combined, dried over anhydrous magnesium sulfate, and filtered. The filtrate was concentrated under reduced pressure to obtain the title compound 1-bromo-4-(trifluoromethoxy)benzene 6d (14.1 g, yellow solid), yield: 83.8percent. 1H NMR (400 MHz, CDCl3): δ 7.54-7.50 (m, 2H), 7.11-7.09 (m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With sodium bromide; sulfuric acid; paraformaldehyde In tert-butyl methyl ether; water; acetic acid | Example 1 4-Bromomethyl-1-trifluoromethoxybenzene 300 g of trifluoromethoxybenzene, 111 g of paraformaldehyde, 456 g of sodium bromide, and 900 ml of glacial acetic acid were initially charged and heated at 90° C. To release hydrogen bromide, a mixture of 450 ml of glacial acetic acid and 678 g of concentrated sulfuric acid was then added dropwise. After the addition had ended, the reaction mixture was stirred at 90° C. for 20 hours. The reaction mixture was then poured onto 1,000 g of ice and extracted twice with in each case 300 ml of methyl tert-butyl ether. The combined organic extracts were washed with 100 ml of water and concentrated. The residue was distilled at 20 hPa in a spinning band column. This gave 324.3 g of 4-bromomethyl-1-trifluoromethoxybenzene as a colorless liquid (60percent of theory) of b.p. 82-83° C. |
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