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[ CAS No. 2040-90-6 ] {[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+
3d Animation Molecule Structure of 2040-90-6
Chemical Structure| 2040-90-6
Chemical Structure| 2040-90-6
Structure of 2040-90-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2040-90-6 ]

CAS No. :2040-90-6 MDL No. :MFCD01631574
Formula : C6H4ClFO Boiling Point : -
Linear Structure Formula :- InChI Key :QIAQIYQASAWZPP-UHFFFAOYSA-N
M.W : 146.55 Pubchem ID :2773710
Synonyms :

Calculated chemistry of [ 2040-90-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.43
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) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.335 mg/ml ; 0.00229 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 0.77 mg/ml ; 0.00525 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.295 mg/ml ; 0.00201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 2040-90-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P273-P272-P260-P270-P202-P201-P264-P280-P391-P308+P313-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:1759
Hazard Statements:H302-H314-H361-H317-H340-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2040-90-6 ]

* 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 [ 2040-90-6 ]
  • Downstream synthetic route of [ 2040-90-6 ]

[ 2040-90-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 367-12-4 ]
  • [ 2040-90-6 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043
[2] Journal of the American Chemical Society, 1959, vol. 81, p. 5904,5905
[3] Canadian Journal of Chemistry, 1965, vol. 43, p. 650 - 658
[4] Synthesis, 2006, # 10, p. 1578 - 1589
[5] Tetrahedron Letters, 2008, vol. 49, # 31, p. 4575 - 4578
  • 2
  • [ 53145-38-3 ]
  • [ 2040-90-6 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1974, vol. 10, p. 1237 - 1238[2] Zhurnal Organicheskoi Khimii, 1974, vol. 10, # 6, p. 1228 - 1230
[3] Patent: US2004/82590, 2004, A1, . Location in patent: Page/Page column 38
  • 3
  • [ 1228447-85-5 ]
  • [ 2040-90-6 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 20, p. 3454 - 3456
  • 4
  • [ 899427-23-7 ]
  • [ 2040-90-6 ]
Reference: [1] Synthesis, 2006, # 10, p. 1578 - 1589
  • 5
  • [ 145706-45-2 ]
  • [ 2040-90-6 ]
Reference: [1] Patent: US5424460, 1995, A,
  • 6
  • [ 199585-08-5 ]
  • [ 2040-90-6 ]
Reference: [1] Synthesis, 2006, # 10, p. 1578 - 1589
  • 7
  • [ 95-57-8 ]
  • [ 2040-90-6 ]
Reference: [1] Patent: CN104844399, 2016, B,
  • 8
  • [ 4783-70-4 ]
  • [ 2040-90-6 ]
Reference: [1] Patent: CN104844399, 2016, B,
  • 9
  • [ 2040-90-6 ]
  • [ 4018-65-9 ]
Reference: [1] Angewandte Chemie, International Edition, 2014, vol. 53, # 36, p. 9608 - 9612,5[2] Angewandte Chemie, 2014, vol. 53-126, # 36, p. 9762 - 9766,5
  • 10
  • [ 2040-90-6 ]
  • [ 28177-48-2 ]
  • [ 108-95-2 ]
Reference: [1] Patent: US5424460, 1995, A,
  • 11
  • [ 2040-90-6 ]
  • [ 74-88-4 ]
  • [ 53145-38-3 ]
YieldReaction ConditionsOperation in experiment
94% With potassium carbonate In tetrahydrofuran at 20℃; for 3 h; Methyl iodide (850μl, 13.646mmol) and potassium carbonate (943mg, 6.824mmol) were added to 2-chloro-6-fluorophenol (1.0g, 6.824mmol) in tetrahydrofuran (10ml) and the mixture was stirred at room temperature for 3 hours. The reaction mixture was partitioned between diethyl ether (50ml) and water (50ml). The organic phase was extracted and further washed with water (2 x 20ml) then dried over sodium sulphate and concentrated in vacuo to afford the title compound as a colourless liquid in 94percent yield, 1.03g.1HNMR(400MHz, CD3OD) δ: 3.90-3.91(s, 3H), 7.01-7.12(m, 2H), 7.18-7.21 (m, 1H)
Reference: [1] Patent: WO2007/34325, 2007, A1, . Location in patent: Page/Page column 47
  • 12
  • [ 2040-90-6 ]
  • [ 220991-20-8 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 50, p. 11571 - 11586
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