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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+ |
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CAS No. : | 16473-35-1 | MDL No. : | MFCD03427011 |
Formula : | C8H9ClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OGALXJIOJZXBBP-UHFFFAOYSA-N |
M.W : | 156.61 | Pubchem ID : | 5107660 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.33 |
TPSA : | 20.23 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) : | -6.12 cm/s |
Log Po/w (iLOGP) : | 1.95 |
Log Po/w (XLOGP3) : | 1.6 |
Log Po/w (WLOGP) : | 1.61 |
Log Po/w (MLOGP) : | 2.19 |
Log Po/w (SILICOS-IT) : | 2.64 |
Consensus Log Po/w : | 2.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.13 |
Solubility : | 1.16 mg/ml ; 0.0074 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.64 |
Solubility : | 3.62 mg/ml ; 0.0231 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.23 |
Solubility : | 0.0916 mg/ml ; 0.000585 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.13 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 | UN#: | 1759 |
Hazard Statements: | H314 | 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 |
---|---|---|
96% | With borane-THF In tetrahydrofuran at 20℃; | Example 1: (1) [4-CHLOROMETHYLBENZYL] Alcohol To a solution of 4-chloro-4-toluic acid in tetrahydrofuran (THF, 60 [ML)] was added 1 M borane THF solution (90 [ML).] The mixture was stirred at room temperature overnight and quenched by addition of methanol (50 ml). The solvent was evaporated off and the residue was purified by silica gel column chromatography (hexane/ethyl acetate = 4/1 to 3/1) to obtain 4-chloromethylbenzyl Alcohol (8.84 g, 96percent) as a colorless solid. |
76% | With borane-THF In tetrahydrofuran at 0 - 20℃; for 5 h; | Into a 2000-mL round-bottom flask was placed a solution of 4-(chloromethyl)benzoic acid 9a (50 g, 293 mmol) in THF (200 mL). This was followed by the addition of 1 M BH3/THF (586 mL, 586 mmol) dropwise with stirring at 0 °C over 1 hr. The resulting solution was stirred for 4 h at rt. The reaction was then quenched by the addition of 600 mL of 1 N HCI. The solution was extracted with 500 ml of ethyl acetate. The organic layer was washed with 300 ml of sodium carbonate (aq.), and 300 ml of brine. The organic layer was dried over sodium sulfate and concentrated under vacuum giving 9b (35 g, 76percent) as a white solid. 1H NMR (400 MHz, CDCI3) 4.50 (d, J=4.8 Hz, 2 H), 4.75 (s, 2 H), 5.21 (t, J=4.8 Hz, 1 H), 7.32 (d, J=7.6 Hz, 2 H), 7.39 (d, J=7.6 Hz, 2 H). |
76% | With diborane In tetrahydrofuran at 0 - 20℃; for 5 h; | 10611] Into a 2000-mE round-bottom flask was placed asolution of 4-(chloromethyl)benzoic acid 9a (50 g, 293mmol) in THF (200 mE). This was followed by the addition of1 M 13H3/THF (586 mE, 586 mmol) dropwise with stirring at00 C. over 1 hr. The resulting solution was stirred for 4 hat rt.The reaction was then quenched by the addition of 600 mE of1 N Rd. The solution was extracted with 500 ml of ethylacetate. The organic layer was washed with 300 ml of sodium carbonate (aq.), and 300 ml of brine. The organic layer was dried over sodium sulfate and concentrated under vacuum giving 9b (35 g, 76percent) as a white solid. ‘H NMR (400 MHz, CDC13) 4.50 (d, J=4.8 Hz, 2H), 4.75 (s, 2H), 5.21 (t, J=4.8 Hz, 1H), 7.32 (d, J=7.6 Hz, 2H), 7.39 (d, J=7.6 Hz, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With thionyl chloride; sodium hydrogencarbonate In chloroform | EXAMPLE 1 p-Hydroxymethylbenzyl chloride 1,4-benzenedimethanol (13.8 g, 0.10 mole) was dispersed in chloroform (100 mL) in a 500 mL three-neck round bottom flask equipped with a magnetic stirring bar, an addition funnel, a nitrogen inlet and a gas scrubber. The mixture was cooled to 0° C. in an ice bath. Thionyl chloride (13.1 g, 0.11 mole) dissolved in chloroform (10 mL) was added dropwise over ten minutes with rapid stirring to the cooled mixture. As the addition proceeded, the mixture largely cleared. During the addition step, and for one hour thereafter, the reaction flask was swept with nitrogen which was then passed through the scrubber before venting to the atmosphere. The nitrogen was turned off and the scrubber disconnected. The mixture was allowed to come to room temperature and stirring was continued for 20 hours. Sufficient sodium bicarbonate was added to neutralize any residual hydrogen chloride. The mixture was filtered through a coarse glass frit and the solvent removed under reduced pressure at 35° C. A sample of the residue was chromatographed on silica gel (200 g) with an ethyl acetate:hexane (2:3) solvent. p-Hydroxymethyl-benzyl chloride was obtained in 75percent yield (11.64 g). The product had a melting point of 58°-60° C. NMR spectral data were as follows: 1 H NMR (CDCl3, 300 MHz): δ7.3 (m, 4H), 4.70 (s, 2H), 4.59 (s, 2H), 1.67 (s, 1H); 13 C NMR (CDCl3, 75 MHz, ppm) 141.372, 135.995, 128.876, 127.366, 64.927, 46.121. |
141 g | With hydrogenchloride In toluene at 50℃; for 2 h; | A round bottom flask was charged with 138 g (1 mol) of 1,4-benzene dimethanol, 690 g of toluene was added and stirred. 203 g of an aqueous HCl solution (concentration: 35percent to 37percent) was gradually added dropwise to the round bottom flask, and the temperature was raised to 50°C and further stirred for 2 hours. When the reaction was completed, the aqueous layer was removed and washed with 5percent NaHCO3 aqueous solution and water. Water was removed using MgSO4, filtered and concentrated to give 141 g of a compound of formula (i). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66.9% | With sodium tetrahydroborate In tetrahydrofuran; N,N-dimethyl-formamide at 20℃; for 1 h; | 53.2 g of sodium borohydride, 530 g of tetrahydrofuran and 266 g of N, N-dimethylformamide were added to a three-necked flask equipped with a stirrer, a reflux condenser and a dropping funnel, and a solution of 266 g of chloromethylbenzoyl chloride in 130 g of tetrahydrofuran And the mixture was stirred at room temperature for 1 hour. 530 g of water of manufacture, 293 g of 10percent hydrochloric acid aqueous solution and 1060 g of ethyl acetate were added to the reaction solution, and the mixture was separated, washed with 665 g of sodium carbonate aqueous solution, and then dried with anhydrous sodium sulfate. The crude product obtained by distilling off the solvent was purified with 100 g of toluene to obtain 147.7 g (yield 66.9percent) of the title compound as white crystals. |
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