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[ CAS No. 367-27-1 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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3d Animation Molecule Structure of 367-27-1
Chemical Structure| 367-27-1
Chemical Structure| 367-27-1
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Product Details of [ 367-27-1 ]

CAS No. :367-27-1 MDL No. :MFCD00009715
Formula : C6H4F2O Boiling Point : -
Linear Structure Formula :- InChI Key :NVWVWEWVLBKPSM-UHFFFAOYSA-N
M.W : 130.09 Pubchem ID :123051
Synonyms :

Calculated chemistry of [ 367-27-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.38
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.475 mg/ml ; 0.00365 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.0 mg/ml ; 0.0077 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.591 mg/ml ; 0.00454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 367-27-1 ]

Signal Word:Danger Class:8,4.1
Precautionary Statements:P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403-P501 UN#:2921
Hazard Statements:H228-H302+H312+H332-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 367-27-1 ]

* 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 [ 367-27-1 ]
  • Downstream synthetic route of [ 367-27-1 ]

[ 367-27-1 ] Synthesis Path-Upstream   1~27

  • 1
  • [ 144025-03-6 ]
  • [ 367-27-1 ]
YieldReaction ConditionsOperation in experiment
92% With dihydrogen peroxide In water at 20℃; General procedure: In a 50 mL round-bottomed flask, a mixture of arylboronic acid(1 mmol), H2O2 (30percent aq, 0.2 mL), ZnO nanocatalyst (5 molpercent; sampleZnO-1) and 2 mL of water were stirred at room temperature under aerobic condition. The progress of the reaction was monitored by thin layer chromatography (TLC). After completion of the reaction, the reaction mixture was diluted with 20 mL of water and extracted with (3×20) mL of diethyl ether. The combined organic layer was washed with brine and dried over Na2SO4. The solvent was removed in a rotary evaporator under reduced pressure. The crude product was purified by column chromatography (hexane/ ethylacetate, 9:1) on silica (100–200mesh) to get the desired product. The products were identified by 1HNMR and 13C NMR.
91% With dihydrogen peroxide In water at 20℃; for 0.166667 h; Green chemistry General procedure: In a 50mL round-bottomed flask, a mixture of arylboronic acid (1mmol), H2O2 (30percent aq, 0.2mL), bio-silica (5mg) and 2mL of water was added and stirred at room temperature in aerobic condition. The reaction was monitored by TLC. After completion of the reaction the reaction mixture was diluted with 20mL of water and extracted with (3×20) mL of diethylether and the combined organic layer was washed with brine and dried over by Na2SO4 and evaporated in a rotary evaporator under reduced pressure. The crude was purified by column chromatography (hexane/ethylacetate, 9:1) on mesh silica (100–200) to get the desired product. The products were confirmed by 1H NMR, 13C NMR, FT-IR spectroscopy and mass spectrometry.
Reference: [1] Applied Catalysis A: General, 2018, vol. 562, p. 58 - 66
[2] Tetrahedron Letters, 2015, vol. 56, # 14, p. 1780 - 1783
[3] Journal of Organic Chemistry, 2001, vol. 66, # 2, p. 633 - 634
  • 2
  • [ 132303-32-3 ]
  • [ 367-27-1 ]
Reference: [1] Patent: WO2005/92858, 2005, A2, . Location in patent: Page/Page column 78-79
  • 3
  • [ 108-95-2 ]
  • [ 371-41-5 ]
  • [ 367-12-4 ]
  • [ 367-27-1 ]
YieldReaction ConditionsOperation in experiment
41 %Spectr. With Selectfluor; 1-(n-butyl)-3-methylimidazolium triflate In methanol at 80℃; for 5 h; Inert atmosphere General procedure: A mixture of phenol (20 mg), F‐TEDA‐BF4 (1.1 equivalents), IL(0‐15 equivalents) and the organic solvent (5 mL) was stirred for 5 h at various temperatures under an argo atmosphere (Tables 1‐5). The mixture was evaporated at a reduced pressure and analysed by 1H, 19F NMR assolution in CDCl3 or CDCl3‐DMSO‐d6. Cl2CHCHCl2 and PhCF3 were used as internal standards for peakintegration.
Reference: [1] Journal of the American Chemical Society, 1990, vol. 112, # 23, p. 8563 - 8575
[2] Tetrahedron Letters, 1986, vol. 27, # 37, p. 4465 - 4468
[3] Tetrahedron Letters, 1986, vol. 27, # 37, p. 4465 - 4468
[4] Journal of Organic Chemistry, 1998, vol. 63, # 10, p. 3379 - 3385
[5] Tetrahedron Letters, 1986, vol. 27, # 37, p. 4465 - 4468
[6] Journal of Organic Chemistry, 1998, vol. 63, # 10, p. 3379 - 3385
[7] Journal of Organic Chemistry, 1998, vol. 63, # 10, p. 3379 - 3385
[8] Russian Journal of Organic Chemistry, 2009, vol. 45, # 10, p. 1468 - 1473
[9] Arkivoc, 2017, vol. 2018, # 2, p. 60 - 71
  • 4
  • [ 540-36-3 ]
  • [ 367-27-1 ]
  • [ 2713-31-7 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11321 - 11330
  • 5
  • [ 108-95-2 ]
  • [ 371-41-5 ]
  • [ 367-12-4 ]
  • [ 367-27-1 ]
  • [ 28177-48-2 ]
Reference: [1] Patent: CN105753655, 2016, A, . Location in patent: Paragraph 0028; 0030; 0038; 0054-0058
  • 6
  • [ 367-25-9 ]
  • [ 367-27-1 ]
Reference: [1] Chemische Berichte, 1937, vol. 70, p. 2396,2400
[2] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
[3] Journal of Organic Chemistry USSR (English Translation), 1974, vol. 10, p. 1237 - 1238[4] Zhurnal Organicheskoi Khimii, 1974, vol. 10, # 6, p. 1228 - 1230
  • 7
  • [ 364-83-0 ]
  • [ 367-27-1 ]
  • [ 36914-77-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2005, vol. 347, # 7-8, p. 1027 - 1034
  • 8
  • [ 1550-35-2 ]
  • [ 367-27-1 ]
  • [ 1583-58-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2005, vol. 347, # 7-8, p. 1027 - 1034
  • 9
  • [ 372-18-9 ]
  • [ 367-27-1 ]
Reference: [1] Xenobiotica, 1994, vol. 24, # 8, p. 759 - 774
  • 10
  • [ 452-10-8 ]
  • [ 367-27-1 ]
Reference: [1] Chemische Berichte, 1937, vol. 70, p. 2396,2400
  • 11
  • [ 399-44-0 ]
  • [ 10034-85-2 ]
  • [ 367-27-1 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 5960,5963
[2] Journal of the American Chemical Society, 1958, vol. 80, p. 5960,5963
  • 12
  • [ 446-35-5 ]
  • [ 367-27-1 ]
Reference: [1] Chemische Berichte, 1937, vol. 70, p. 2396,2400
  • 13
  • [ 540-36-3 ]
  • [ 371-41-5 ]
  • [ 367-27-1 ]
  • [ 2713-31-7 ]
  • [ 7664-39-3 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11321 - 11330
  • 14
  • [ 108-95-2 ]
  • [ 371-41-5 ]
  • [ 367-12-4 ]
  • [ 367-27-1 ]
  • [ 28177-48-2 ]
Reference: [1] Patent: CN105753655, 2016, A, . Location in patent: Paragraph 0028; 0030; 0038; 0054-0058
  • 15
  • [ 540-36-3 ]
  • [ 367-27-1 ]
  • [ 2713-31-7 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11321 - 11330
  • 16
  • [ 540-36-3 ]
  • [ 371-41-5 ]
  • [ 367-27-1 ]
  • [ 2713-31-7 ]
  • [ 7664-39-3 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11321 - 11330
  • 17
  • [ 367-27-1 ]
  • [ 5317-89-5 ]
Reference: [1] Organic Process Research and Development, 1998, vol. 2, # 2, p. 71 - 77
  • 18
  • [ 367-27-1 ]
  • [ 2267-99-4 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
  • 19
  • [ 367-27-1 ]
  • [ 364-31-8 ]
Reference: [1] Patent: US5071863, 1991, A,
  • 20
  • [ 367-27-1 ]
  • [ 140675-42-9 ]
Reference: [1] Patent: US2017/137385, 2017, A1,
[2] Patent: US6191164, 2001, B1,
  • 21
  • [ 367-27-1 ]
  • [ 68-12-2 ]
  • [ 63954-77-8 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: at 0℃; for 0.5 h; Inert atmosphere
Stage #2: at 20℃; for 5 h;
Phosphorus oxychloride (12 g, 77 mmol) was added dropwise to anhydrous dimethyl formamide (8.4 g, 0.12 mol) at 0 °C under nitrogen with stirring. The mixture was stirred at this temperature for 30 minutes, and 2,4-difluorophenol (5.0 g, 39 mmol) in N N-dimethyl formamide (50mL) was added dropwise. The reaction mixture was stirred at room temperature for 5 hours. On completion, the reaction mixture was quenched slowly with water and extracted with ethyl acetate (3 x 150 mL). The combined organic layers were washed with water and brine, dried over anhydrous sodium sulfate and concentrated in vacuo to give compound B-163 (5.5 g, 90percent yield) as a yellow oil.
Reference: [1] Patent: WO2015/66371, 2015, A1, . Location in patent: Paragraph 00326-00327
  • 22
  • [ 367-27-1 ]
  • [ 100-97-0 ]
  • [ 63954-77-8 ]
YieldReaction ConditionsOperation in experiment
32.91%
Stage #1: at 78℃; for 0.5 h;
Stage #2: at 78℃; for 1 h;
Step 1. A solution of HMTA (21.55 g, 153.74 mmol, 28.73 mL, 1.00 eq.) in TFA (350.00 mL) was stirred at 78 °C for 0.5 hour, then A-5-1 (20.00 g, 153.74 mmol, 1.00 eq.) in TFA (150.00 mL) was added drop-wise at 78 °C. The resulting mixture was stirred at 78 °C for 1 hour. Then the reaction mixture was concentrated under reduced pressure to remove TFA. The residue was poured into ice-water (500 mL) and stirred overnight. Then the mixture was filtered and filter cake was concentrated to give A-5-2 (8.00 g, 32.91percent yield) as a white solid. 1H NMR (400MHz, CDC13) δ 10.71 (br s, 1H), 9.89 (d, 7=2.0 Hz, 1H), 7.21 - 7.16 (m, 1H), 7.15 - 7.10 (m, 1H).
Reference: [1] Synthetic Communications, 1996, vol. 26, # 14, p. 2775 - 2781
[2] Patent: WO2018/22911, 2018, A1, . Location in patent: Paragraph 0279; 0280
[3] Patent: WO2009/64210, 2009, A2, . Location in patent: Page/Page column 23-25
  • 23
  • [ 367-27-1 ]
  • [ 76-05-1 ]
  • [ 63954-77-8 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 4, p. 704 - 709
  • 24
  • [ 367-27-1 ]
  • [ 106614-28-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2017, vol. 359, # 3, p. 419 - 425
  • 25
  • [ 367-27-1 ]
  • [ 113512-71-3 ]
Reference: [1] Synthesis, 1997, # 12, p. 1446 - 1450
[2] Patent: WO2013/36232, 2013, A2,
  • 26
  • [ 367-27-1 ]
  • [ 113512-57-5 ]
Reference: [1] Synthesis, 1997, # 12, p. 1446 - 1450
[2] Patent: WO2013/36232, 2013, A2,
  • 27
  • [ 367-27-1 ]
  • [ 1445993-26-9 ]
Reference: [1] Patent: WO2014/210425, 2014, A1,
[2] Patent: WO2014/210425, 2014, A1,
[3] Journal of Medicinal Chemistry, 2017, vol. 60, # 20, p. 8369 - 8384
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