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[ CAS No. 6418-38-8 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
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Chemical Structure| 6418-38-8
Chemical Structure| 6418-38-8
Structure of 6418-38-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6418-38-8 ]

CAS No. :6418-38-8 MDL No. :MFCD00010262
Formula : C6H4F2O Boiling Point : -
Linear Structure Formula :- InChI Key :RPEPGIOVXBBUMJ-UHFFFAOYSA-N
M.W : 130.09 Pubchem ID :80879
Synonyms :

Calculated chemistry of [ 6418-38-8 ]

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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.723 mg/ml ; 0.00556 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.0 mg/ml ; 0.0154 mol/l
Class : Very 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 : 1.05

Safety of [ 6418-38-8 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P501-P261-P270-P240-P210-P241-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312 UN#:1325
Hazard Statements:H302+H312+H332-H315-H319-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6418-38-8 ]

* 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 [ 6418-38-8 ]
  • Downstream synthetic route of [ 6418-38-8 ]

[ 6418-38-8 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 121219-16-7 ]
  • [ 6418-38-8 ]
YieldReaction ConditionsOperation in experiment
93% With dihydrogen peroxide In dichloromethane at 25℃; for 2 h; Step 1Into a 500 mL round-bottom flask, was placed a solution of (2,3-difluorophenyl)- boronic acid (30 g, 189.98 mmol, 1.00 equiv) in dichloromethane (250 mL). H2C>2 (30 mL) was added dropwise with stirring. The resulting solution was stirred for 2 h at 25 °C. The resulting mixture was washed with water and brine, dried over anhydrous magnesium sulfate and concentrated under vacuum to give 23 g (93percent) of 2,3~difluorophenol as a brown oil.
93% With dihydrogen peroxide In dichloromethane at 25℃; for 2 h; Step 1into a 500 mL round-bottom flask, was placed a solution of (2,3-difluorophenyl)- boronic acid (30 g, 189.98 mmol, 1.00 equiv) in dichloromethane (250 mL). 3/4<3/4 (30 mL) was added dropwise with stirring. The resulting solution was stirred for 2 h at 25 °C. The resulting mixture was washed with water and brine, dried over anhydrous magnesium sulfate and concentrated under vacuum to give 23 g (93percent) of 2,3-difluorophenoI as brown oil.
93% With dihydrogen peroxide In dichloromethane at 25℃; for 2 h; Into a 500 mL round-bottom flask, was placed a solution of (2,3-difluorophenyl)-boronic acid (30 g, 189.98 mmol, 1.00 equiv) in dichloromethane (250 mL). H2O2 (30 mL) was added dropwise with stirring. The resulting solution was stirred for 2 h at 25 °C. The resulting mixture was washed with water and brine, dried over anhydrous magnesium sulfate and concentrated under vacuum to give 23 g (93percent) of 2,3-difluorophenol as brown oil.
93% With dihydrogen peroxide In dichloromethane at 25℃; for 2 h; Step 1. Into a 500 mL round-bottom flask, was placed a solution of (2,3-difluorophenyl)boronic acid (30 g, 189.98 mmol, 1.00 equiv) in dichloromethane (250 mL). H2O2 (30 mL)was added dropwise with stirring. The resulting solution was stirred for 2 h at 25 °C. The resulting mixture was washed with water and brine, dried over anhydrous magnesium sulfate and concentrated under vacuum to give 23 g (93percent) of 2,3-difluorophenol as brown oil.
93% With dihydrogen peroxide In dichloromethane at 25℃; for 2 h; Step 1
Into a 500 mL round-bottom flask, was placed a solution of (2,3-difluorophenyl)-boronic acid (30 g, 189.98 mmol, 1.00 equiv) in dichloromethane (250 mL). H2O2 (30 mL) was added dropwise with stirring.
The resulting solution was stirred for 2 h at 25° C.
The resulting mixture was washed with water and brine, dried over anhydrous magnesium sulfate and concentrated under vacuum to give 23 g (93percent) of 2,3-difluorophenol as brown oil.
93% With dihydrogen peroxide In dichloromethane at 25℃; for 2 h; Into a 500 mL round-bottom flask, was placed a solution of (2,3-difluorophenyl)-boronic acid (30 g, 189.98 mmol, 1.00 equiv) in dichloromethane (250 mL). H2O2 (30 mL) was added dropwise with stirring. The resulting solution was stirred for 2 h at 25° C. The resulting mixture was washed with water and brine, dried over anhydrous magnesium sulfate and concentrated under vacuum to give 23 g (93percent) of 2,3-difluorophenol as brown oil.

Reference: [1] Journal of Materials Chemistry, 1999, vol. 9, # 8, p. 1669 - 1677
[2] Journal of Organic Chemistry, 2017, vol. 82, # 10, p. 5236 - 5241
[3] Journal of the American Chemical Society, 2011, vol. 133, # 39, p. 15674 - 15685
[4] Chemistry - A European Journal, 2011, vol. 17, # 47, p. 13182 - 13187
[5] Patent: WO2012/158795, 2012, A1, . Location in patent: Page/Page column 87-88
[6] Patent: WO2012/158764, 2012, A1, . Location in patent: Page/Page column 182-183
[7] Patent: WO2013/191965, 2013, A1, . Location in patent: Page/Page column 174
[8] Patent: WO2014/22569, 2014, A1, . Location in patent: Page/Page column 66
[9] Patent: US8673925, 2014, B1, . Location in patent: Page/Page column 215
[10] Patent: US2014/142099, 2014, A1, . Location in patent: Paragraph 0206
[11] Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782
[12] Patent: US5853613, 1998, A,
[13] Patent: US5683623, 1997, A,
  • 2
  • [ 124728-93-4 ]
  • [ 6418-38-8 ]
YieldReaction ConditionsOperation in experiment
10.6 g With iron(III) chloride In ethanol at 30℃; for 3 h; The intermediate product obtained in the step 1) and 20 mL of ethanol are added to the reactor, then 0.08 mol of ferric chloride is added, the temperature is raised to 30 ° C, and the reaction is carried out for 3 hours. After the reaction is completed, 0.1 mol/L of sodium hydroxide solution is added. And then, the organic phase and the aqueous phase are separated, and the aqueous phase is extracted with ethyl acetate. The organic phase and ethyl acetate extracts are combined, washed with saturated brine, and the solvent is evaporated to dryness to give 2,3-difluoro. The phenol was 10.6 g, the GC analysis product content was 99.4percent, and the total yield of the two-step reaction was 82.1percent.
Reference: [1] Patent: CN108586204, 2018, A, . Location in patent: Paragraph 0015; 0041; 0043
  • 3
  • [ 134364-69-5 ]
  • [ 6418-38-8 ]
YieldReaction ConditionsOperation in experiment
11.6 g With aluminum (III) chloride In methanol at 30℃; for 5 h; The intermediate product obtained in step 1) and 30 mL of methanol were added to the reactor, and then 0. lmol of aluminum trichloride was added, the temperature was raised to 30 ° C, and the reaction was carried out for 5 hours. After the reaction was completed, O.lmol/L of hydrogen was added. The sodium oxide solution is neutralized, and then the organic phase and the aqueous phase are separated, and the aqueous phase is extracted with ethyl acetate. The organic phase and ethyl acetate extracts are combined, washed with saturated brine, and evaporated to dryness. 3_difluorophenol 11.6g, GC analysis product content is 99.2percent, the total yield of the two-step reaction is 88.5percent
Reference: [1] Patent: CN108586204, 2018, A, . Location in patent: Paragraph 0015; 0029; 0031; 0032; 0034; 0035; 0037
  • 4
  • [ 367-11-3 ]
  • [ 6418-38-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 2041 - 2054
[2] Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782
[3] Journal of Materials Chemistry, 1999, vol. 9, # 8, p. 1669 - 1677
[4] Journal of the American Chemical Society, 2011, vol. 133, # 39, p. 15674 - 15685
[5] Chemistry - A European Journal, 2011, vol. 17, # 47, p. 13182 - 13187
  • 5
  • [ 1489-53-8 ]
  • [ 6418-38-8 ]
Reference: [1] Patent: CN108586204, 2018, A,
[2] Patent: CN108586204, 2018, A,
  • 6
  • [ 2646-91-5 ]
  • [ 6418-38-8 ]
  • [ 4519-39-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2005, vol. 347, # 7-8, p. 1027 - 1034
  • 7
  • [ 1489-53-8 ]
  • [ 6418-38-8 ]
  • [ 363-52-0 ]
Reference: [1] Chemosphere, 1996, vol. 32, # 5, p. 893 - 906
  • 8
  • [ 1489-53-8 ]
  • [ 6418-38-8 ]
  • [ 363-52-0 ]
Reference: [1] Chemosphere, 1996, vol. 32, # 5, p. 893 - 906
  • 9
  • [ 1489-53-8 ]
  • [ 6418-38-8 ]
  • [ 363-52-0 ]
Reference: [1] Chemosphere, 1996, vol. 32, # 5, p. 893 - 906
  • 10
  • [ 1489-53-8 ]
  • [ 6418-38-8 ]
  • [ 363-52-0 ]
Reference: [1] Chemosphere, 1996, vol. 32, # 5, p. 893 - 906
  • 11
  • [ 2646-91-5 ]
  • [ 6418-38-8 ]
  • [ 4519-39-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2005, vol. 347, # 7-8, p. 1027 - 1034
  • 12
  • [ 6418-38-8 ]
  • [ 74-88-4 ]
  • [ 134364-69-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 7, p. 2082 - 2085
[2] Patent: WO2015/43511, 2015, A1, . Location in patent: Paragraph 00226
[3] Journal of Fluorine Chemistry, 2003, vol. 123, # 1, p. 101 - 108
[4] Patent: US6921767, 2005, B2,
[5] Patent: US2004/92538, 2004, A1, . Location in patent: Page 58
[6] Patent: CN105461762, 2016, A, . Location in patent: Paragraph 0528; 0530; 0531; 0532; 0533
  • 13
  • [ 6418-38-8 ]
  • [ 189283-51-0 ]
Reference: [1] Synthesis, 2004, # 10, p. 1609 - 1618
  • 14
  • [ 6418-38-8 ]
  • [ 144292-32-0 ]
Reference: [1] Patent: EP500210, 1992, A2,
[2] Canadian Journal of Chemistry, 2011, vol. 89, # 3, p. 364 - 384
  • 15
  • [ 6418-38-8 ]
  • [ 123173-60-4 ]
YieldReaction ConditionsOperation in experiment
29% With nitric acid In Dichlorofluoromethane; water at 0 - 20℃; for 0.5 h; Intermediate 30: 4-fluoro-5-isopropoxyindolin-2-oneStep a: 2,3-difluoro-4-nitrophenol [0542] To a solution of 2,3-difluorophenol (52.0 g, 400.0 mmol) in DCM (500.0 mL) at 0°C was added 70percent HNO3 (28.0 mL, 400.0 mmol) dropwise. The reaction mixture was allowed to warm to room temperature and stirred at for 30 min. The precipitate was collected by filtration, washed with water and dried under vacuum to give 20 g of the title compound as a white solid (29percent> yield).
Reference: [1] Patent: WO2012/178015, 2012, A2, . Location in patent: Page/Page column 138-139
  • 16
  • [ 6418-38-8 ]
  • [ 890840-90-1 ]
Reference: [1] Patent: EP2518064, 2012, A1,
  • 17
  • [ 50-00-0 ]
  • [ 6418-38-8 ]
  • [ 502762-95-0 ]
Reference: [1] Patent: WO2009/133109, 2009, A1, . Location in patent: Page/Page column 49
  • 18
  • [ 6418-38-8 ]
  • [ 212386-71-5 ]
Reference: [1] Patent: EP2399896, 2011, A1,
  • 19
  • [ 6418-38-8 ]
  • [ 676500-39-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 1, p. 375 - 381
  • 20
  • [ 6418-38-8 ]
  • [ 888318-22-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 20, p. 8685 - 8699,15
[2] Journal of Medicinal Chemistry, 2012, vol. 55, # 20, p. 8685 - 8699
[3] Patent: WO2016/107832, 2016, A1,
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