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[ CAS No. 1835-49-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 1835-49-0
Chemical Structure| 1835-49-0
Structure of 1835-49-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1835-49-0 ]

CAS No. :1835-49-0 MDL No. :MFCD00001776
Formula : C8F4N2 Boiling Point : -
Linear Structure Formula :- InChI Key :PCRSJGWFEMHHEW-UHFFFAOYSA-N
M.W : 200.09 Pubchem ID :15783
Synonyms :

Calculated chemistry of [ 1835-49-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.7
TPSA : 47.58 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 3.51
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.623 mg/ml ; 0.00312 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.84 mg/ml ; 0.0042 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0407 mg/ml ; 0.000203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1835-49-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405 UN#:3439
Hazard Statements:H301-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1835-49-0 ]

* 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 [ 1835-49-0 ]
  • Downstream synthetic route of [ 1835-49-0 ]

[ 1835-49-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 1835-49-0 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1965, p. 3372 - 3379
[2] Journal of the Chemical Society, [3] Journal of the Chemical Society, 1965, p. 3372
[4] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
  • 2
  • [ 1897-41-2 ]
  • [ 1835-49-0 ]
YieldReaction ConditionsOperation in experiment
90% With potassium fluoride In N,N-dimethyl-formamide at 110℃; for 10 h; About 8 g (about 0.03 mol) of 1,4-dicyano-2,3,5,6-tetrachlorobenzene and about 8 g (about 0.137 mol) of KF were transferred into a flask containing about 60 mL of dry dimethyl formamide (DMF).The mixture was stirred at a temperature of about 110° C. for about ten hours. Nitrogen gas was used to blanket the mixture.The reaction mixture was poured into a beaker containing about 500 mL ice-water.The cooled mixture was then to collect the precipitate, which was washed by water and recrystallized with acetone.The recrystallized product, 1,4-dicyano-2,3,5,6-tetrafluorobenzene, was dried and measured to weigh about 5.4 g (about 90percent).The 19F NMR resonance of this product in CDCl3 was δ -128.8 (singlet).The reaction scheme (4) is illustrated below.
Reference: [1] Journal of Fluorine Chemistry, 2004, vol. 125, # 3, p. 451 - 454
[2] Patent: US2008/207961, 2008, A1, . Location in patent: Page/Page column 3
[3] Patent: US2008/207961, 2008, A1, . Location in patent: Page/Page column 3
[4] Journal of Organic Chemistry, 2008, vol. 73, # 6, p. 2469 - 2472
[5] Chemical Communications, 2008, # 1, p. 117 - 119
[6] Patent: US2011/171112, 2011, A1, . Location in patent: Page/Page column 23
  • 3
  • [ 1897-41-2 ]
  • [ 1835-49-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, [2] Bulletin of the Chemical Society of Japan, 1967, vol. 40, p. 688 - 669
[3] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
[4] Bulletin of the Chemical Society of Japan, [5] Bulletin of the Chemical Society of Japan, 1967, vol. 40, p. 688 - 669
[6] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
[7] C.A., 1965, vol. 63, p. 4212
[8] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
[9] C.A., 1970, vol. 72, p. 66669
[10] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
  • 4
  • [ 719-32-4 ]
  • [ 1835-49-0 ]
Reference: [1] Journal of Fluorine Chemistry, 2004, vol. 125, # 3, p. 451 - 454
  • 5
  • [ 1786-85-2 ]
  • [ 1835-49-0 ]
Reference: [1] Journal of Fluorine Chemistry, 2004, vol. 125, # 3, p. 451 - 454
  • 6
  • [ 344-03-6 ]
  • [ 1835-49-0 ]
Reference: [1] Journal of the Chemical Society, [2] Journal of the Chemical Society, 1965, p. 3372
[3] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
  • 7
  • [ 950-71-0 ]
  • [ 1835-49-0 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, p. 47 - 56[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 1, p. 57 - 68
  • 8
  • [ 344-03-6 ]
  • [ 544-92-3 ]
  • [ 1835-49-0 ]
Reference: [1] Journal of the Chemical Society, 1965, p. 3372 - 3379
  • 9
  • [ 773-82-0 ]
  • [ 773-82-0 ]
  • [ 1835-49-0 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, p. 47 - 56[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 1, p. 57 - 68
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