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[ CAS No. 61563-27-7 ]

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2D
Chemical Structure| 61563-27-7
Chemical Structure| 61563-27-7
Structure of 61563-27-7 *Storage: {[proInfo.prStorage]}

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Product Details of [ 61563-27-7 ]

CAS No. :61563-27-7MDL No. :MFCD12031743
Formula : C8H9ClO Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :156.61Pubchem ID :-
Synonyms :

Computed Properties of [ 61563-27-7 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

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Application In Synthesis of [ 61563-27-7 ]

  • Upstream synthesis route of [ 61563-27-7 ]
  • Downstream synthetic route of [ 61563-27-7 ]

[ 61563-27-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 61563-27-7 ]
  • [ 61563-28-8 ]
YieldReaction ConditionsOperation in experiment
91.4%
Stage #1: With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -78℃; for 0.25 h;
Stage #2: for 0.5 h;
Stage #3: With triethylamine In dichloromethane at 20℃; for 1 h;
A solution of DCM (30 ML) was cooled TO-78°C and oxalyl chloride (1.34 ml, 15. 2MMOL, 1.2eq) was added under nitrogen followed by dropwise addition of DMSO (2.2 ml, 31.7mmol, 2. 5EQ) in DCM (10ml). After stirring for 15 min a solution of 2- chloro-3-methylbenzylalcohol (2g, 12.7mmol, leq) in DCM (12 ml) was added dropwise. After a further 30 min triethylamine (9.03 ml, 63. 5MMOL, 5EQ) was added in one portion and the mixture warmed to room temperature over 1 hour. The reaction mixture was quenched with saturated aqueous sodium hydrogen carbonate (50 ml) and the aqueous layer extracted with DCM (2 x 50 ml). The combined organic extracts were dried (MGS04) and the solvent removed in vacuo to give 2-chloro-3-methylbenzaldehyde (1.8g, 91.4percent) as a yellow oil; 1H NMR (300 MHz, CDC13) 8= 10. 53 (1H, s, CHO), 7.81- 7.74 (1H, m, ArH), 7.53-7. 46 (1H, m, ArH), 7.34-7. 23 (1H, m, ArH) and 2.46 (3H, s).
Reference: [1] Patent: WO2004/52858, 2004, A2, . Location in patent: Page 133
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 3, p. 892 - 913
[3] Patent: WO2017/156177, 2017, A1, . Location in patent: Paragraph 00276
[4] Patent: WO2017/156181, 2017, A1, . Location in patent: Paragraph 00250
[5] Patent: WO2017/156165, 2017, A1, . Location in patent: Paragraph 00316; 00319; 00320
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