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[ CAS No. 2927-34-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2927-34-6
Chemical Structure| 2927-34-6
Chemical Structure| 2927-34-6
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Product Details of [ 2927-34-6 ]

CAS No. :2927-34-6 MDL No. :MFCD00075087
Formula : C7H6F2 Boiling Point : -
Linear Structure Formula :- InChI Key :FZMPLKVGINKUJZ-UHFFFAOYSA-N
M.W : 128.12 Pubchem ID :2733400
Synonyms :

Calculated chemistry of [ 2927-34-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.32
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.258 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 0.939 mg/ml ; 0.00733 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.0638 mg/ml ; 0.000498 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2927-34-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2927-34-6 ]

* 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 [ 2927-34-6 ]
  • Downstream synthetic route of [ 2927-34-6 ]

[ 2927-34-6 ] Synthesis Path-Upstream   1~9

  • 1
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YieldReaction ConditionsOperation in experiment
0.3 mmol With xenon difluoride; boron trifluoride diethyl etherate In acetonitrile at -25 - 22℃; General procedure: A glass reactor equipped with a Teflon-lined magnetic stir bar and connected to a gas-washing bottle was charged with C6H5R (0.95–1.14 mmol), MeCN (1–2.5 mL per mmol of C6H5R), and BF3 · Et2O (1.3–1.6 mmol per mmol of C6H5R). The solution was stirred for 10–15 min at –25°C, and XeF2 (1.2–1.3 mmol per mmol of C6H5R) was added in portions. The mixture was allowed to warm up to 22°C over a period of 1 h and stirred for 40–60 min more, hexafluorobenzene (internal standard) was added, and a sample was withdrawn for 19F NMR analysis (procedure B). The mixture was treated with a saturated aqueous solution of NaHCO3 and extracted with methylene chloride (1–2 mL). The extract was dried over MgSO4 and analyzed by 19F and GC/MS (procedure C). The main products are given in table, and the others are listed below (GC/MS data).
Reference: [1] Russian Journal of Organic Chemistry, 2016, vol. 52, # 10, p. 1400 - 1407[2] Zh. Org. Khim., 2016, vol. 52, # 10, p. 1412 - 1419,8
  • 2
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  • [ 95-52-3 ]
  • [ 352-70-5 ]
  • [ 452-76-6 ]
  • [ 452-67-5 ]
  • [ 2927-34-6 ]
YieldReaction ConditionsOperation in experiment
0.3 mmol With xenon difluoride; boron trifluoride diethyl etherate In acetonitrile at -25 - 22℃; General procedure: A glass reactor equipped with a Teflon-lined magnetic stir bar and connected to a gas-washing bottle was charged with C6H5R (0.95–1.14 mmol), MeCN (1–2.5 mL per mmol of C6H5R), and BF3 · Et2O (1.3–1.6 mmol per mmol of C6H5R). The solution was stirred for 10–15 min at –25°C, and XeF2 (1.2–1.3 mmol per mmol of C6H5R) was added in portions. The mixture was allowed to warm up to 22°C over a period of 1 h and stirred for 40–60 min more, hexafluorobenzene (internal standard) was added, and a sample was withdrawn for 19F NMR analysis (procedure B). The mixture was treated with a saturated aqueous solution of NaHCO3 and extracted with methylene chloride (1–2 mL). The extract was dried over MgSO4 and analyzed by 19F and GC/MS (procedure C). The main products are given in table, and the others are listed below (GC/MS data).
Reference: [1] Russian Journal of Organic Chemistry, 2016, vol. 52, # 10, p. 1400 - 1407[2] Zh. Org. Khim., 2016, vol. 52, # 10, p. 1412 - 1419,8
  • 3
  • [ 108-88-3 ]
  • [ 352-32-9 ]
  • [ 95-52-3 ]
  • [ 352-70-5 ]
  • [ 452-76-6 ]
  • [ 452-67-5 ]
  • [ 2927-34-6 ]
YieldReaction ConditionsOperation in experiment
0.3 mmol With xenon difluoride; boron trifluoride diethyl etherate In acetonitrile at -25 - 22℃; General procedure: A glass reactor equipped with a Teflon-lined magnetic stir bar and connected to a gas-washing bottle was charged with C6H5R (0.95–1.14 mmol), MeCN (1–2.5 mL per mmol of C6H5R), and BF3 · Et2O (1.3–1.6 mmol per mmol of C6H5R). The solution was stirred for 10–15 min at –25°C, and XeF2 (1.2–1.3 mmol per mmol of C6H5R) was added in portions. The mixture was allowed to warm up to 22°C over a period of 1 h and stirred for 40–60 min more, hexafluorobenzene (internal standard) was added, and a sample was withdrawn for 19F NMR analysis (procedure B). The mixture was treated with a saturated aqueous solution of NaHCO3 and extracted with methylene chloride (1–2 mL). The extract was dried over MgSO4 and analyzed by 19F and GC/MS (procedure C). The main products are given in table, and the others are listed below (GC/MS data).
Reference: [1] Russian Journal of Organic Chemistry, 2016, vol. 52, # 10, p. 1400 - 1407[2] Zh. Org. Khim., 2016, vol. 52, # 10, p. 1412 - 1419,8
  • 4
  • [ 2927-34-6 ]
  • [ 455-86-7 ]
YieldReaction ConditionsOperation in experiment
98% at 16℃; for 1 h; Example 5:
3,4-Difluorobenzoic Acid
In a 100 ml jacketed vessel, 200 ml of acetic acid, 0.05 g of manganese(II) acetate, 1.91 g of sulfuric acid and 14.1 g of 3,4-difluorotoluene were initially charged.
The mixture was cooled to 16° C. and 4.0 g of ozone were introduced within a period of 60 minutes.
After completion of ozonolysis, the ozone present in the solvent was blown out using nitrogen.
Analysis of the reaction mixture by means of HPLC or GC gave the following results: 3,4-difluorotoluene: >0.1percent; 3,4-difluorobenzoic acid: 98percent
Reference: [1] Patent: US2003/216577, 2003, A1, . Location in patent: Page/Page column 4
  • 5
  • [ 2927-34-6 ]
  • [ 34036-07-2 ]
YieldReaction ConditionsOperation in experiment
30.7% at 65℃; 6.06 g of cobalt acetate and 6.06 g of sodium molybdate were dissolved in 200 ml3,4-difluorotoluene and 200 mlAcetic acid to form a mixed solution,At this time η (cobalt acetate):Η (3,4-difluorotoluene) = 0.015:1, 6.06 g of sodium bromide was dissolved in 15percentH202formH202- acetic acid solution,At this time η (sodium bromide):Η (3,4-difluorotoluene) = 0.015: 1,3,4-difluorotoluene-acetic acid solutionWith H22-acetic acid solution at 8.33 ml / min and 16.67 ml / min, respectivelyOf the flow rate through the constant flow into the continuous heat exchanger tube reactor,At this time η (H2 2): η (3,4-difluoromethyl = 2: 1,The reaction temperature was controlled Using Figure 2 microchannel reactor,Control the reaction temperature65 ° C, residence time 200s. Export material 0 ° C cooling,The reaction was quenched with difluoromethane.After GC analysis,The conversion of 3,4-difluorotoluene was 42.0percent and the yield of 3,4-difluorobenzaldehyde was 30.7percent.
Reference: [1] Patent: CN106748683, 2017, A, . Location in patent: Paragraph 0004; 0032-0034
[2] Patent: EP485172, 1992, A2,
[3] Patent: US6232312, 2001, B1,
  • 6
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  • [ 34036-07-2 ]
Reference: [1] Patent: US5998477, 1999, A,
[2] Patent: US6028116, 2000, A,
[3] Patent: US5401774, 1995, A,
[4] Patent: US5776962, 1998, A,
[5] Patent: US5696159, 1997, A,
  • 7
  • [ 108-88-3 ]
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  • [ 95-52-3 ]
  • [ 352-70-5 ]
  • [ 452-76-6 ]
  • [ 452-67-5 ]
  • [ 2927-34-6 ]
YieldReaction ConditionsOperation in experiment
0.3 mmol With xenon difluoride; boron trifluoride diethyl etherate In acetonitrile at -25 - 22℃; General procedure: A glass reactor equipped with a Teflon-lined magnetic stir bar and connected to a gas-washing bottle was charged with C6H5R (0.95–1.14 mmol), MeCN (1–2.5 mL per mmol of C6H5R), and BF3 · Et2O (1.3–1.6 mmol per mmol of C6H5R). The solution was stirred for 10–15 min at –25°C, and XeF2 (1.2–1.3 mmol per mmol of C6H5R) was added in portions. The mixture was allowed to warm up to 22°C over a period of 1 h and stirred for 40–60 min more, hexafluorobenzene (internal standard) was added, and a sample was withdrawn for 19F NMR analysis (procedure B). The mixture was treated with a saturated aqueous solution of NaHCO3 and extracted with methylene chloride (1–2 mL). The extract was dried over MgSO4 and analyzed by 19F and GC/MS (procedure C). The main products are given in table, and the others are listed below (GC/MS data).
Reference: [1] Russian Journal of Organic Chemistry, 2016, vol. 52, # 10, p. 1400 - 1407[2] Zh. Org. Khim., 2016, vol. 52, # 10, p. 1412 - 1419,8
  • 8
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  • [ 127371-50-0 ]
Reference: [1] Patent: EP342849, 1990, A3,
  • 9
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  • [ 875664-38-3 ]
YieldReaction ConditionsOperation in experiment
83% for 12 h; Cooling with ice Step 1: l-Bromo-4,5-difluoro-2-methylbenzene (16). To a ice cooled flask containing 3,4-difluorotoluene 15 (27 g, 210 mmol) and iron powder (600 mg, 10 mmol) was added dropwise Br2 (40 g, 250 mmol). The reaction was stirred for 12 h while it was slowly warmed to RT. Water was added and the resulting mixture was extracted with diethyl ether. The ether layer was washed with sodium thiosulfate solution, brine and dried over Na2S04. Removal of ether gave the desired bromotoluene 16 (36 g, 83percent). -NMR (400MHz, DMSO-d6):D D 8 7.78 (t, 1H), 7.52 (t, 1H), 2.29 (s, 3H).
Reference: [1] Patent: WO2017/4608, 2017, A1, . Location in patent: Paragraph 0133
[2] Patent: US2011/112158, 2011, A1, . Location in patent: Page/Page column 9
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