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[ CAS No. 461-97-2 ]

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Chemical Structure| 461-97-2
Chemical Structure| 461-97-2
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Product Details of [ 461-97-2 ]

CAS No. :461-97-2 MDL No. :MFCD00052366
Formula : C8H9F Boiling Point : 145°C at 760 mmHg
Linear Structure Formula :- InChI Key :-
M.W :124.16 g/mol Pubchem ID :521192
Synonyms :

Safety of [ 461-97-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 461-97-2 ]

  • Upstream synthesis route of [ 461-97-2 ]
  • Downstream synthetic route of [ 461-97-2 ]

[ 461-97-2 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 108-69-0 ]
  • [ 461-97-2 ]
YieldReaction ConditionsOperation in experiment
88%
Stage #1: With hydrogenchloride; fluoroboric acid; sodium nitrite In water at 25℃; for 0.00277778 h;
Stage #2: at 110℃; for 0.0166667 h;
General procedure: 14 Typical continuous diazotization procedure: Material A (50 mL of aqueous solution containing amine (100 mmol), fluoroboric acid (120 mmol), hydrochloric acid (180 mmol)), and material B (50 mL of aqueous solution containing sodium nitrite (105 mmol)) were pumped into the T-joint at 4 mL/min, respectively, after a residence time of about 15 s at 25 °C in a reacting tube, the mixture flowed through the outlet and accumulated in the cooling vessel. Vigorous stirring was maintained. The solid was filtered with suction after the slurry was cooled to −5 °C. The solid was washed with methanol and then dried in vacuo to yield the corresponding diazonium tetrafluoroborate. 15 Typical continuous fluorodediazoniation procedure: Slurry of the diazonium tetrafluoroborate prepared as above in 300 mL of cosolvent was introduced into a reacting tube continuously at a flow rate of 4 mL/min. The mixture was maintained for 1 min at setting temperature and then cooled in the tandem tube. The collected liquid was washed with aqueous NaOH and water, nearly colorless liquid was obtained.
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 10, p. 1261 - 1263
[2] Chemistry - A European Journal, 2008, vol. 14, # 18, p. 5465 - 5481
[3] Journal of the American Chemical Society, 1994, vol. 116, # 4, p. 1324 - 1336
[4] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 169 - 174
[5] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 3, p. 529 - 532
[6] Patent: CN105399632, 2016, A, . Location in patent: Paragraph 0007
  • 2
  • [ 325142-93-6 ]
  • [ 461-97-2 ]
YieldReaction ConditionsOperation in experiment
51% With 1-fluoro-2,4,6-trimethylpyridinium hexafluorophosphate; (tBuCN)2Cu*OTf; silver fluoride In tetrahydrofuran at 50℃; for 18 h; Inert atmosphere General procedure: To an oven-dried 4 mL vial was added arene (0.1 mmol, 1.0 equiv), and 0.2 mL of a stock solution containing 0.1 molpercent [Ir(COD)OMe]2, 0.2 molpercent 4,4'-di-tert-butyl bipyridine (dtbpy), and 0.75 equiv of B2P i2. The vial was sealed with a Teflon-lined cap and heated at 80 °C for 18 h. The solution was allowed to cool, and the volatile components were removed in vacuo. To the crude ArBPin was added AgF (25 mg, 0.2 mmol, 2.0 equiv), ('BuCN^CuOTf (76 mg, 0.2 mmol, 2.0 equiv), Me3pyF-PF6 (86 mg, 0.3 mmol, 3.0 equiv) and THF (2.0 mL). The vial was sealed with a Teflon-lined cap and heated at 50 °C with vigorous stirring for 18 h. The solution was allowed to cool to room temperature, and 1 1.0 (0.1 mmol, 1.0 equiv) of l-bromo-4-fluorobenzene was added as an internal standard. The crude reaction mixture was analyzed by 19F NMR spectroscopy to determine the yield of aryl fluoride. 19F NMR chemical shifts were compared to authentic samples of the aryl fluoride product to confirm the identity of the product, and the identities of the products were further confirmed by GC/MS.
Reference: [1] Patent: WO2014/107379, 2014, A1, . Location in patent: Paragraph 00122
[2] Journal of the American Chemical Society, 2013, vol. 135, # 7, p. 2552 - 2559
  • 3
  • [ 172975-69-8 ]
  • [ 461-97-2 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 13, p. 2860 - 2863
[2] Organic Letters, 2013, vol. 15, # 19, p. 5134 - 5137
  • 4
  • [ 22445-41-6 ]
  • [ 461-97-2 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 26, p. 10795 - 10798
  • 5
  • [ 1357166-41-6 ]
  • [ 461-97-2 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 19, p. 5134 - 5137
  • 6
  • [ 108-38-3 ]
  • [ 461-97-2 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 7, p. 2552 - 2559
[2] Patent: WO2014/107379, 2014, A1,
  • 7
  • [ 556-97-8 ]
  • [ 461-97-2 ]
Reference: [1] Patent: CN105399632, 2016, A,
  • 8
  • [ 99-12-7 ]
  • [ 461-97-2 ]
Reference: [1] Patent: CN105399632, 2016, A,
  • 9
  • [ 452-64-2 ]
  • [ 461-97-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1978, vol. 14, # 9, p. 1782 - 1788[2] Zhurnal Organicheskoi Khimii, 1978, vol. 14, # 9, p. 1922 - 1929
  • 10
  • [ 461-97-2 ]
  • [ 1583-66-0 ]
YieldReaction ConditionsOperation in experiment
14%
Stage #1: With pyridine; potassium permanganate In water for 7 h; Heating / reflux
Stage #2: With hydrogenchloride In water
Example 2.6: 5-fluoroisophthalic acid; [0237] To a gently refluxing solution of 1.9 g (15.3 mmol) of 5-fluoro-m-xylene in about 13.5 mL of pyridine and about 9.5 mL of water was added 13.8 g (87.3 mmol) OfKMnO4 in several portions. After the mixture was refluxed for about 7 h, sodium sulfite was added to quench the excess KMnO4. The warm mixture was filtered, and IN HCl was added to a pH=3. The filtrate was washed with EtOAc, saturated with NaCl, and extracted with the extract of a mixture of (80 mL CHCl3: 10 mL MeOH: 10 mL H2O) 3-4 times. The combined extracts were dried over sodium sulfate, filtered, and concentrated to give about 400 mg (14percent yield) of diacid as a pale yellow solid.; Example 2.21: 5-fluoroisophthaIic acid; [0256] To a gently refluxing solution of 1.9 g (15.3 mmol) of 5-fluoro-m-xylene in about 13.5 mL of pyridine and about 9.5 mL of water was added 13.8 g (87.3 mmol) of KMnO4 in several portions. After the mixture was refiuxed for about 7 h, sodium sulfite was added to quench the excess KMnO4. The warm mixture was filtered, and IN HCl was added to a pH=3. The filtrate was washed with EtOAc, saturated with NaCl, and extracted with the extract of a mixture of (80 mL CHCl3: 10 mL MeOH: 10 mL H2O) 3-4 times. The combined extracts were dried over sodium sulfate, filtered, and concentrated to give about 400 mg (14percent yield) of 5-fluoroisophthalic acid as a pale yellow solid.
Reference: [1] Patent: WO2006/110668, 2006, A1, . Location in patent: Page/Page column 55; 60
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 3, p. 529 - 532
[3] Patent: US2003/181334, 2003, A1,
  • 11
  • [ 461-97-2 ]
  • [ 14659-58-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2001, vol. 74, # 11, p. 2207 - 2218
[2] Journal of the American Chemical Society, 2018, vol. 140, # 15, p. 5127 - 5137
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