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[ CAS No. 652-12-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 652-12-0
Chemical Structure| 652-12-0
Chemical Structure| 652-12-0
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Product Details of [ 652-12-0 ]

CAS No. :652-12-0 MDL No. :MFCD00039697
Formula : C8F4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BJDDKZDZTHIIJB-UHFFFAOYSA-N
M.W : 220.08 Pubchem ID :69545
Synonyms :

Calculated chemistry of [ 652-12-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.02
TPSA : 43.37 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 3.35
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.599 mg/ml ; 0.00272 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.34 mg/ml ; 0.00609 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0564 mg/ml ; 0.000256 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 652-12-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 652-12-0 ]

* 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 [ 652-12-0 ]
  • Downstream synthetic route of [ 652-12-0 ]

[ 652-12-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 5292-39-7 ]
  • [ 652-12-0 ]
YieldReaction ConditionsOperation in experiment
93.4% With sodium carbonate In 5,5-dimethyl-1,3-cyclohexadiene EXAMPLE 6
Into a 500 ml glass reactor equipped with a reflux condenser and a stirrer, 100 g (0.413 mol) of the 3,4,5,6-tetrafluorophthaloyldifluoride separated by distillation from the mixture of Example 2, 43.8 g (0.413 mol) of sodium carbonate and 200 g of xylene were charged, and the mixture was reacted at 130° C. for 1.5 hours with vigorous stirring.
Then, the inorganic substance was removed by filtration, and the residue was separated by distillation to obtain 84.9 g of tetrafluorophthalic anhydride.
The yield was 93.4percent.
Reference: [1] Patent: US5523476, 1996, A,
[2] Patent: US5523476, 1996, A,
[3] Patent: US5523476, 1996, A,
[4] Patent: US5523476, 1996, A,
[5] Patent: US5523476, 1996, A,
[6] Patent: US5523476, 1996, A,
[7] Patent: US5523476, 1996, A,
[8] Patent: US5523476, 1996, A,
  • 2
  • [ 652-03-9 ]
  • [ 652-12-0 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 15, p. 5567 - 5573
[2] Journal of the American Chemical Society, 2004, vol. 126, # 26, p. 8138 - 8140
[3] Patent: US5384413, 1995, A,
[4] Patent: US4647411, 1987, A,
[5] Chemical Communications, 2008, # 36, p. 4342 - 4344
[6] Dalton Transactions, 2011, vol. 40, # 5, p. 1079 - 1090
  • 3
  • [ 170574-02-4 ]
  • [ 652-12-0 ]
Reference: [1] Patent: US5523476, 1996, A,
[2] Patent: US5523476, 1996, A,
  • 4
  • [ 50-84-0 ]
  • [ 5292-39-7 ]
  • [ 652-12-0 ]
Reference: [1] Patent: US5523476, 1996, A,
  • 5
  • [ 59514-37-3 ]
  • [ 652-12-0 ]
  • [ 1105698-72-3 ]
Reference: [1] Russian Journal of Organic Chemistry, 2008, vol. 44, # 2, p. 202 - 217
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