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[ CAS No. 1550-35-2 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Chemical Structure| 1550-35-2
Chemical Structure| 1550-35-2
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Product Details of [ 1550-35-2 ]

CAS No. :1550-35-2 MDL No. :MFCD00010326
Formula : C7H4F2O Boiling Point : -
Linear Structure Formula :- InChI Key :WCGPCBACLBHDCI-UHFFFAOYSA-N
M.W : 142.10 Pubchem ID :73770
Synonyms :

Calculated chemistry of [ 1550-35-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.75
TPSA : 17.07 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.74 mg/ml ; 0.00521 mol/l
Class : Soluble
Log S (Ali) : -1.86
Solubility : 1.96 mg/ml ; 0.0138 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.188 mg/ml ; 0.00132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 1550-35-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1989
Hazard Statements:H226-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1550-35-2 ]

* 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 [ 1550-35-2 ]
  • Downstream synthetic route of [ 1550-35-2 ]

[ 1550-35-2 ] Synthesis Path-Upstream   1~22

  • 1
  • [ 1550-35-2 ]
  • [ 348-25-4 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 16, p. 6331 - 6334
[2] Patent: WO2014/152144, 2014, A1, . Location in patent: Paragraph 0217
  • 2
  • [ 1550-35-2 ]
  • [ 367-27-1 ]
  • [ 1583-58-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2005, vol. 347, # 7-8, p. 1027 - 1034
  • 3
  • [ 452-76-6 ]
  • [ 1550-35-2 ]
YieldReaction ConditionsOperation in experiment
31.1% With sodium molybdate; dihydrogen peroxide; sodium bromide In acetic acid at 105℃; for 0.111111 h; (1) Device: Refer to Figure 2 to determine the connection of the tubular reactor. The pipe types are: (3a + 3b) DC type channel +Round cakes pulse diameter adjustable rectangular flat pipe, pipe diameter and volume based on the flow rate and reaction residence time to determine the heat transfer mediumHeat conducting oil.(2) 6.06 g of cobalt acetate and 6.06 g of sodium molybdate were respectively dissolved in 200 ml of 2,4-difluorotoluene and 200 ml of acetic acidInto a mixed solution, at this time n (cobalt acetate): n (2,4-difluorotoluene) = 0.015: 1 6.06g sodium bromide was dissolved in 30percent H2O2 to form H2O2-acetic acid solution, then n Sodium): n (2,4-difluorotoluene) = 0.015: 1,2,4- difluorotoluene-acetic acid solutionWith and H2O2-acetic acid solution at a flow rate of 5.33 ml / min and 10.67 ml / min, respectively, through a constant flow pump into the tubeType reactor, n (H2O2): n (2,4-difluorotoluene) = 2: 1, using the microchannel reactor in Figure 2, the reaction temperature is controlled105 , residence time 400s. The outlet was cooled at 0 ° C and the reaction quenched with difluoromethane. After GC analysis, 2,4-difluoromethaneThe conversion of benzene was 49.5percent and the yield of 2,4-difluorobenzaldehyde was 31.1percent.
Reference: [1] Patent: CN106588600, 2017, A, . Location in patent: Paragraph 0040-0066
[2] Kogyo Kagaku Zasshi, 1956, vol. 59, p. 1160[3] Chem.Abstr., 1958, p. 13265
[4] Monatshefte fuer Chemie, 1959, vol. 90, p. 683,687
[5] Patent: US5998477, 1999, A,
[6] Patent: US5401774, 1995, A,
[7] Patent: US4424229, 1984, A,
[8] Patent: EP485172, 1992, A2,
[9] Patent: US6232312, 2001, B1,
  • 4
  • [ 56456-47-4 ]
  • [ 1550-35-2 ]
YieldReaction ConditionsOperation in experiment
89% With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; copper diacetate In water; acetonitrile at 20℃; for 6 h; Green chemistry General procedure: A mixture of alcohol (5.0 mmol), Cu(OAc)2 (9.1 mg, 0.05 mmol), and TEMPO (7.8 mg, 0.05 mmol) in CH3CN/H2O (5/10 mL) was stirred at room temperature for specified time. After completion of the reaction (monitored by TLC, eluents: petroleum ether/ethyl acetate = 4/1), dichloromethane (10 mL) was added to the resulting mixture. The dichloromethane phase was separated, and the aqueous phase was further extracted with dichloromethane (10 mL × 2). The combined organic layers were dried over anhydrous sodium sulfate and concentrated to give a residue, which was purified by column chromatography (eluents: petroleum ether/ethyl acetate = 10/1) to provide the desired product.
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 10, p. 1677 - 1681
[2] Synlett, 1999, # 9, p. 1489 - 1490
  • 5
  • [ 64-18-6 ]
  • [ 372-18-9 ]
  • [ 1550-35-2 ]
Reference: [1] Patent: CN108752217, 2018, A, . Location in patent: Paragraph 0029; 0031; 0032; 0035
  • 6
  • [ 348-57-2 ]
  • [ 1550-35-2 ]
Reference: [1] Patent: US4616026, 1986, A,
  • 7
  • [ 874-42-0 ]
  • [ 1550-35-2 ]
Reference: [1] Chemistry Letters, 1988, # 9, p. 1355 - 1358
  • 8
  • [ 127598-80-5 ]
  • [ 1550-35-2 ]
  • [ 118072-35-8 ]
  • [ 127598-87-2 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 22, p. 7063 - 7076
[2] Tetrahedron, 1989, vol. 45, # 22, p. 7063 - 7076
  • 9
  • [ 874-42-0 ]
  • [ 1550-35-2 ]
  • [ 84194-36-5 ]
  • [ 61072-56-8 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[2] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[3] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
  • 10
  • [ 622372-75-2 ]
  • [ 1550-35-2 ]
Reference: [1] Chemical Science, 2015, vol. 7, # 1, p. 234 - 239
[2] ChemCatChem, 2016, vol. 8, # 16, p. 2609 - 2613
  • 11
  • [ 127598-60-1 ]
  • [ 1550-35-2 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 22, p. 7063 - 7076
  • 12
  • [ 127598-67-8 ]
  • [ 1550-35-2 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 22, p. 7063 - 7076
  • 13
  • [ 348-57-2 ]
  • [ 109-94-4 ]
  • [ 1550-35-2 ]
  • [ 182192-99-0 ]
Reference: [1] Journal of Fluorine Chemistry, 1996, vol. 78, # 2, p. 113 - 119
  • 14
  • [ 1550-35-2 ]
  • [ 56456-47-4 ]
YieldReaction ConditionsOperation in experiment
100% With sodium tetrahydroborate In methanol at 0℃; Inert atmosphere General procedure: Aldehyde (1 mmol) was dissolved in 10 ml ofmethanol(ethanol for ketones) and cooled to 0oC. NaBH4 (3 mmol) was then added inone portion and the reaction was allowed to stir until completion as indicatedby TLC (9:1 heptanes/ethyl acetate). The reaction was quenched with 0.1 N NaOH(10 ml) and extracted three times with ethyl actetate. The organic layer waswashed with brine and dried over Na2SO4. The solvent wasremoved under reduced pressure and the resulting yellow oil was subjected toflash chromatography.
88% at 0℃; for 1 h; Example 13; Preparation of Intermediates (1-(Bromomethyl)-2,4-difluorobenzene) (I-1)To a stirred solution of 2,4-difluorobenzaldehyde (500 mg, 3.52 mmol) in CH3OH (8 mL) was added NaBH4 (266 mg, 7.04 mmol) portion wise at 0° C., and the reaction mixture was stirred at 0° C. for 1 h. After completion of the reaction (by TLC), CH3OH was removed under reduced pressure, diluted with ice-cold H2O (40 mL) and extracted with EtOAc (2.x.20 mL). The combined organic layers were washed with H2O (40 mL) and brine (40 mL), dried over anhydrous Na2SO4 and concentrated under reduced pressure to obtain the crude material. Purification by silica gel column chromatography eluting with 10percent EtOAc/hexanes afforded the alcohol G (450 mg, 3.12 mmol, 88percent) as colorless liquid. 1H NMR (200 MHz, CDCl3): δ 7.45-7.33 (m, 1H), 6.83-6.75 (m, 2H), 4.72 (s, 2H), 1.79 (br s, OH).
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 108, p. 564 - 576
[2] Organometallics, 2015, vol. 34, # 20, p. 5175 - 5182
[3] Patent: US2012/329788, 2012, A1, . Location in patent: Page/Page column 26
[4] European Journal of Inorganic Chemistry, 2015, vol. 2015, # 16, p. 2732 - 2743
[5] Dalton Transactions, 2016, vol. 45, # 45, p. 18133 - 18141
[6] European Journal of Medicinal Chemistry, 2018, vol. 143, p. 1345 - 1360
  • 15
  • [ 1550-35-2 ]
  • [ 108-24-7 ]
  • [ 94977-52-3 ]
Reference: [1] Monatshefte fuer Chemie, 1959, vol. 90, p. 683,687
  • 16
  • [ 874-42-0 ]
  • [ 1550-35-2 ]
  • [ 84194-36-5 ]
  • [ 61072-56-8 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[2] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[3] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
  • 17
  • [ 874-42-0 ]
  • [ 1550-35-2 ]
  • [ 84194-36-5 ]
  • [ 61072-56-8 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[2] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[3] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
  • 18
  • [ 1550-35-2 ]
  • [ 23915-07-3 ]
Reference: [1] Patent: US2012/329788, 2012, A1,
  • 19
  • [ 1550-35-2 ]
  • [ 84163-13-3 ]
Reference: [1] Patent: WO2008/108957, 2008, A2,
  • 20
  • [ 1550-35-2 ]
  • [ 205055-10-3 ]
Reference: [1] Bioorganic and medicinal chemistry, 2004, vol. 12, # 9, p. 2251 - 2273
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 1, p. 264 - 281
  • 21
  • [ 1550-35-2 ]
  • [ 247564-66-5 ]
Reference: [1] Canadian Journal of Chemistry, 2007, vol. 85, # 4, p. 283 - 292
  • 22
  • [ 1550-35-2 ]
  • [ 593-51-1 ]
  • [ 696589-32-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 3, p. 972 - 986
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