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+ |
Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 874-86-2 | MDL No. : | MFCD00019761 |
Formula : | C8H6ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 151.59 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.92 |
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) : | -5.83 cm/s |
Log Po/w (iLOGP) : | 1.86 |
Log Po/w (XLOGP3) : | 1.97 |
Log Po/w (WLOGP) : | 2.15 |
Log Po/w (MLOGP) : | 2.1 |
Log Po/w (SILICOS-IT) : | 2.77 |
Consensus Log Po/w : | 2.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.4 |
Solubility : | 0.605 mg/ml ; 0.00399 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.1 |
Solubility : | 1.22 mg/ml ; 0.00803 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.49 |
Solubility : | 0.0495 mg/ml ; 0.000327 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.57 |
Signal Word: | Danger | Class: | 8,6.1 |
Precautionary Statements: | P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P405 | UN#: | 2923 |
Hazard Statements: | H301-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 |
---|---|---|
96.2% | With formic acid; [5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrinato]iron(III) chloride; sodium nitrite In acetonitrile at 70℃; for 4.5 h; | To the reaction tube were added 0.4 mmol of p-chloromethylstyrene, 2 mmol of sodium nitrite,5 mg of metallic iron (III) porphyrin, 4.5 ml of acetonitrile solvent, heated and stirred at 70 ° C in an air atmosphere,0.5 ml of formic acid was added dropwise within the first 0.5 hours, and after 4 hours of reaction, heating and stirring were stopped, and the mixture was cooled to room temperature,The crude product was obtained by rotary evaporator, and then purified by column chromatography to give the desired product,The column eluant used was a mixed solvent of petroleum ether and ethyl acetate.The p-chloromethylbenzonitrile structure is shown below:The compound was a white solid with a yield of 96.2percent and its nuclear magnetic data was as follows |
95% | With formic acid; sodium nitrite In acetonitrile at 70℃; for 4 h; Schlenk technique | General procedure: A Schlenk tube was charged with olefins 1 (0.4 mmol), NaNO2 (138 mg, 2 mmol), HCOOH (0.5 mL, 10 mmol), and CH3CN(4.5mL). The reaction mixture was stirred at 70 °C under air atmosphere for 4 h. After cooling to room temperature, the solution was filtered to remove the solid by-product then was washed with ethyl acetate (3×10 mL). The solution was concentrated under vacuum and purified by column chromatography on silica gel (eluent: petroleum ether/ethyl acetate) to obtain the desired product 2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With NHC-Pd(II)-Im; sodium hydroxide In water at 50℃; for 3 h; Inert atmosphere; Schlenk technique | General procedure: Under a N2 atmosphere, NaOH (3.0 equiv), NHC-Pd(II)-Im complex 1 (1.0 molpercent), water (1.0 mL), benzyl chloride 2a (0.8 mmol), and N-formylmorpholine 3a (2.0 equiv) were successively added into a Schlenk reaction tube. The mixture was stirred at 50 °C for 3 h. After cooling to room temperature, the reaction mixture was extracted with EtOAc, washed with brine, and dried over anhydrous Na2SO4. Then the solvent was removed under reduced pressure and the residue was purified by flash column chromatography on silica gel (eluent: PE/EA = 5:1) to give the pure products 4a. 4-Morpholin-4-ylmethyl-benzonitrile (4j):19 Yellow solid, m.p. 78–81 °C; 1H NMR (300 MHz): δ 7.51 (d, J = 8.1 Hz, 2H), 7.38 (d, J = 8.1 Hz,2H), 3.61 (t, J = 4.5 Hz, 4H), 3.46 (s, 2H), 2.35 (t, J = 4.5 Hz, 4H); 13C NMR (75 MHz): δ 143.6, 131.8, 129.2, 118.6, 110.6, 66.6, 62.4, 53.3. |
92% | With potassium hydroxide In water at 50℃; for 3 h; Green chemistry | General procedure: KOH (2.4mmol), H2O (1.0mL), (pseudo)halides 1 (0.8mmol), and formamides 2 (1.6mmol) were successively added into a reaction tube. Then the reaction mixture was stirred under the conditions shown in Tables 1–5. After the reactions were completed, the mixture was extracted by ethyl acetate, dried over anhydrous Na2SO4, filtered, concentrated under reduced pressure, and purified by flash chromatography to give products 3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
27 %Chromat. | With copper(l) iodide In toluene at 180℃; for 20 h; Inert atmosphere; Sealed tube | General procedure: 0.3 mmol CuI and 0.3 mL toluene were added into a dried 40 mL tube under a dry nitrogen atmosphere. After the mixture was stirred at room temperature for about 1 min, 0.5 mmol K4[Fe(CN)6], 1 mmol benzyl chloride, and 0.7 mL toluene were added under a dry nitrogen atmosphere. The reaction tube was sealed with a septum and placed in a constant-temperature oil bath set at 180(+/-5) °C to perform the reaction for 20 h. Once the reaction time was reached, the mixture was cooled to room temperature, then 1 mL solution of acetophenone (0.8 mmol/mL in dichloromethane) was added as an internal standard into the reaction tube. Subsequently, GC analysis of the mixture provided the yield of the product (note: in order to decrease the analysis error, the mixture after the reaction was not purified or concentrated). The cyanation product was identified by GC-MS data. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96.2% | With potassium carbonate In water at 80℃; for 10 h; | Into a 3000 mL four-necked flask, 138 g of potassium carbonate, 151.5 g of 4-chloromethylbenzonitrile, and 2300 g of water were placed.Heat to 80°C, react for 10 hours, sample for HPLC detection,It was confirmed that the hydrolysis reaction of 4-chloromethylbenzonitrile was complete. Dichloromethane extraction was performed in the hydrolysis reaction solution (800 mL each time, and extracted 3 times at room temperature).The extract was distilled to remove the extraction solvent to obtain 128 g of 4-cyanobenzyl alcohol with a purity of 96-98percent and a yield of 96.2percent. |
[ 74231-65-5 ]
4-(Dichloromethyl)benzonitrile
Similarity: 0.88
[ 2698-41-1 ]
2-(2-Chlorobenzylidene)malononitrile
Similarity: 0.74
[ 74231-65-5 ]
4-(Dichloromethyl)benzonitrile
Similarity: 0.88
[ 2698-41-1 ]
2-(2-Chlorobenzylidene)malononitrile
Similarity: 0.74
[ 620-19-9 ]
1-(Chloromethyl)-3-methylbenzene
Similarity: 0.73
[ 102-46-5 ]
4-(Chloromethyl)-1,2-dimethylbenzene
Similarity: 0.71
[ 3849-01-2 ]
1,3,5-Tris(chloromethyl)-2,4,6-trimethylbenzene
Similarity: 0.69
[ 74231-65-5 ]
4-(Dichloromethyl)benzonitrile
Similarity: 0.88
[ 2698-41-1 ]
2-(2-Chlorobenzylidene)malononitrile
Similarity: 0.74