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[ CAS No. 6162-76-1 ] {[proInfo.proName]}

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Chemical Structure| 6162-76-1
Chemical Structure| 6162-76-1
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Product Details of [ 6162-76-1 ]

CAS No. :6162-76-1 MDL No. :MFCD22548203
Formula : C3H3NO Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 69.06 Pubchem ID :-
Synonyms :

Safety of [ 6162-76-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
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Application In Synthesis of [ 6162-76-1 ]

* 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.

  • Upstream synthesis route of [ 6162-76-1 ]
  • Downstream synthetic route of [ 6162-76-1 ]

[ 6162-76-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 6162-76-1 ]
  • [ 1820-80-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2018,
  • 2
  • [ 6162-76-1 ]
  • [ 137-07-5 ]
  • [ 56278-50-3 ]
YieldReaction ConditionsOperation in experiment
75% Reflux General procedure: Synthesis of benzothiazole derivatives(3 a-p) was carriedout according to the procedure reported by Kenny andMashelkar (2006). Different benzaldehydes (2, 5.5 mmol)and 2-aminothiophenol (1, 5 mmol) were taken in a roundbottomflask containing 7 ml of acetic acid. The reactionmixture was refluxed for 5–6 h (Scheme 1). The reactionwas monitored by TLC. After completion of the reaction,the reaction mixture was cooled to room temperature anddecomposed over ice–water mixture. The solid thusobtained was collected by filtration. The crude product waspurified either by crystallization using ethanol or by columnchromatography using hexane: ethyl acetate as solvent.All the synthesized compounds were characterized byspectroscopic methods.2-(Cyanomethyl)-1,3-benzothiazole (3a) Compound 3awas obtained as yellowish powder in 75 percent yield, Mp98–100° C; IR (KBr) mmax: 3061, 2252, 1556, 1433, 1307 cm-1; 1H NMR (DMSO-d6, 400 MHz): δ = 8.2 (1H,d, J = 8.0 Hz, H-7), 8.1 (1H, d, J = 8.0, H-4), 7.55 (1H, t,J = 7.4 Hz, H-5), 7.45 (1H, t, J = 7.4 Hz, H-6), 4.88 (2H,s, CH2); 13C NMR (DMSO-d6, 100 MHz): δ = 160.4 (C,C-2), 152.2 (C, C-3a), 135.0 (C, C-7a), 126.4 (CH, C-7),125.5 (CH, C-6), 122.5 (CH, C-5), 122.2 (CH, C-4), 116.4(CN, C-20), 22.3 (CH2, C-10); EIMS: m/z 174 [M+]; Anal.Calcd for C9H6N2S: C, 62.04; H, 3.47; N, 16.07 Found: C,62.11; H, 3.39, N, 16.13.
Reference: [1] Medicinal Chemistry Research, 2016, vol. 25, # 4, p. 805 - 816
  • 3
  • [ 6162-76-1 ]
  • [ 60-34-4 ]
  • [ 1192-21-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 7, p. 2340 - 2343
  • 4
  • [ 624-80-6 ]
  • [ 6162-76-1 ]
  • [ 3528-58-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 7, p. 2340 - 2343
  • 5
  • [ 109-84-2 ]
  • [ 6162-76-1 ]
  • [ 73616-27-0 ]
Reference: [1] Monatshefte fuer Chemie, 1993, vol. 124, p. 199 - 208
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