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Chemical Structure| 822-87-7 Chemical Structure| 822-87-7

Structure of 822-87-7

Chemical Structure| 822-87-7

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Product Details of [ 822-87-7 ]

CAS No. :822-87-7
Formula : C6H9ClO
M.W : 132.59
SMILES Code : O=C1C(Cl)CCCC1
MDL No. :MFCD00001626
InChI Key :CCHNWURRBFGQCD-UHFFFAOYSA-N
Pubchem ID :13203

Safety of [ 822-87-7 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H315-H318-H335
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501
Class:9
UN#:3334
Packing Group:

Application In Synthesis of [ 822-87-7 ]

* 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.

  • Downstream synthetic route of [ 822-87-7 ]

[ 822-87-7 ] Synthesis Path-Downstream   1~7

  • 2
  • [ 822-87-7 ]
  • [ 694-82-6 ]
  • 3
  • [ 56469-10-4 ]
  • [ 822-87-7 ]
  • 3-(1,1-dimethylheptyl)-6,7,8,9-tetrahydro-dibenzofuran-1-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetone; for 10h;Heating / reflux; Into a 500 ml round bottom flask 2-chlorocyclohexanone (3.5 g, 26 mmol), 5-(l,l- dimethylheptyl)-resorcinol (6.2 g, 26 mmol), anhydrous potassium carbonate (3.5 g, 25 mmol) in 150 ml of dry acetone were added. The reaction mixture was refluxed for 10 hrs. The reaction progress was monitored by TLC (10% EA in PE). Upon completion of the reaction, the mixture was evaporated to dryness and 100 ml of ethyl acetate were added followed by 50 ml of 10% HCl. After phase separation and removal of the organic solvent, the crude product was isolated and purified in two steps, first by column chromatography (10% EA in PE) and then by biotage chromatography. Purification afforded 320 mg of pure compound C6M-1.
  • 4
  • [ 89226-13-1 ]
  • [ 822-87-7 ]
  • [ 651706-15-9 ]
YieldReaction ConditionsOperation in experiment
A solution of 2-chlorocyclohexanone (58 muL, 0.5 mmol), tert-butyl-2-amino-2-thioxoethylcarbamate (105.7 mg, 0.5 mmol) in ethanol (2 mL) was stirred at room temperature for 1.5 hours, then at 80C for 40 hours. The reaction was then concentrated. Ethyl acetate and a diluted hydrochloric acid solution were added to the crude product. The solution was extracted with diethyl ether and ethyl acetate. These organic layers were discarded. The aqueous layer was basified with aqueous sodium hydroxide to pH = 10, and then extracted with diethyl ether and ethyl acetate. Combined organic extracts were dried over sodium sulfate, filtered and evaporated to give crude 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (30.9 mg, 36%) as a brown oil which was used in the next steps without purification. ESI-MS m/z 169 (M+H)+.
  • 5
  • [ 2799-07-7 ]
  • [ 333-20-0 ]
  • [ 822-87-7 ]
  • [ 1200836-24-3 ]
YieldReaction ConditionsOperation in experiment
43% Synthetic Example 4; (R)-3-Mercapto-2-(4,5,6,7-tetrahydro-benzothiazoI-2-yIamino)-propionic acid; Step 1 : (RV2-C4.5.6 J-Tetrahvdro-benzothiazol-2-ylaminoV3-tritylsulfanyl- propionic acid; 2-Chloro-cyclohexanone (1.06 g, 8.00 mmol) and potassium thiocyanate (1.04 g, 9.06 mmol) in MeCN (24 mL) are heated at 120 0C for 80 min under microwave conditions. The reaction mixture was filtered and the solvent was removed in vacuum. The resultant residue was dissolved in EtOH (40 mL). S-Trityl- L-cysteine (2.91 g, 8.00 mmol) and triethylamine (1.2 mL, 8.61 mmol) were added. The reaction mixture was stirred at 5O0C for 6.5 h, after which time the solvents were removed in vacuum. The residue was dissolved in CH2Cl2, washed with 0.1N HCl solution, then with brine, dried over anhydrous Na2SO4 and concentrated. The crude product was purified by flash column chromatography using gradient elution from CH2Cl2MeOH (50:1) to CH2Cl2-MeOH (3:1) to give 1.72 g (43percent) of (R)-2-(4,5,6,7- tetrahydro-benzothiazol-2-ylamino)-3 -tritylsulfanyl-propionic acid.
  • 6
  • [ 75-15-0 ]
  • [ 53848-17-2 ]
  • [ 822-87-7 ]
  • [ 1427000-79-0 ]
YieldReaction ConditionsOperation in experiment
48% A 100 mL flask purged with nitrogen was loaded with 5 g of <strong>[53848-17-2]2-bromo-6-methylaniline</strong> and 10 g of dimethyl sulfoxide and the' mixture was cooled to 5C while being stirred. The flask was further loaded with a solution containing 1.07 g of a sodium hydroxide, powder dissolved in 1.0' g of water and- the mixture was stirred for 10 minutes. Further, 2.0 g of carbon disulfide was added for 10 minutes and the mixture was heated to room temperature and stirred for 1 hour and cooled to 5C. The resulting reaction solution was mixed with 3.56 g of 2-chlorocyclohexanone, heated to - room temperature, and stirred for 1 hour. When the resulting reaction solution was mixed with 50 g of water and stirred for 30 minutes, the reaction solution was ' separated into a gum-like solid and a water layer and therefore, the water layer was removed by decantation and the gum-like solid was washed with 50 g of water. This solid was mixed with 20 g of ethanol and 2 g of concentrated- hydrochloric acid and heated and stirred at 80C for 30 minutes. After the reaction, the reaction mixture was cooled to room temperature, and the precipitated crystal was' filtered arn with 10 g of ethanol and dried to obtain 4.4 g of a light yellow powder. This crystal was confirmed to be 4,5,6,7- tetrahydro-3- (2-bromo-6-methylphenyl) -2 (3H) -benzothiazole- thione by GC-MS . Yield 48%, M+ = 340.
  • 7
  • [ 56469-10-4 ]
  • [ 822-87-7 ]
  • but-2-enedioic acid mono-(3-(1,1-dimethylheptyl)-6,7,8,9-tetrahydro-dibenzofuran-1-yl) ester [ No CAS ]
 

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