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[ CAS No. 827-08-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 827-08-7
Chemical Structure| 827-08-7
Structure of 827-08-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 827-08-7 ]

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Product Citations

Product Details of [ 827-08-7 ]

CAS No. :827-08-7 MDL No. :MFCD00039209
Formula : C6Br2F4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IPLUWQPTPKNBRD-UHFFFAOYSA-N
M.W : 307.87 Pubchem ID :70007
Synonyms :

Calculated chemistry of [ 827-08-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.67
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 3.71
Log Po/w (WLOGP) : 5.45
Log Po/w (MLOGP) : 5.46
Log Po/w (SILICOS-IT) : 4.94
Consensus Log Po/w : 4.34

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.46
Solubility : 0.0108 mg/ml ; 0.000035 mol/l
Class : Moderately soluble
Log S (Ali) : -3.4
Solubility : 0.122 mg/ml ; 0.000397 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.2
Solubility : 0.00192 mg/ml ; 0.00000625 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 827-08-7 ]

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

Application In Synthesis of [ 827-08-7 ]

* 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.

  • Downstream synthetic route of [ 827-08-7 ]

[ 827-08-7 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 75-77-4 ]
  • [ 827-08-7 ]
  • [ 17048-07-6 ]
  • 2
  • [ 344-04-7 ]
  • [ 827-08-7 ]
  • [ 1093-66-9 ]
  • 3
  • [ 344-04-7 ]
  • [ 827-08-7 ]
  • [ 5576-19-2 ]
  • 5
  • [ 827-08-7 ]
  • [ 434-64-0 ]
  • [ 5492-87-5 ]
  • 7
  • [ 827-08-7 ]
  • [ 1093-66-9 ]
  • 8
  • [ 827-08-7 ]
  • [ 5576-19-2 ]
YieldReaction ConditionsOperation in experiment
In n-butyllithium; diethyl ether; chloroform-d1; hexane; water; pentane; EXAMPLE 1 Synthesis of 2,2'-dibromooctafluorobiphenyl 10 g of <strong>[827-08-7]1,2-dibromotetrafluorbenzene</strong> (32 mmol) together with 100 ml of diethyl ether are placed in a reaction vessel and cooled to -78 C. 15 ml of n-butyllithium (2.5 M in hexane) are added dropwise and the mixture is stirred for 1 hour. An excess of titanium tetrachloride is subsequently added and the mixture is stirred for another 4 hours at -78 C. The suspension is allowed to warm to room temperature and is stirred for another 10 hours. It is then hydrolyzed using H2O. The aqueous phase is shaken a number of times with diethyl ether and the organic phases are subsequently combined and dried over magnesium sulfate. The solvent is taken off and the residue is recrystallized from a 1:1 mixture of diethyl ether/n-pentane. 19F-NMR CDCl3: -127.5 ppm (m, 2F, 3,3'-F), -134.6 ppm (m, 2F, 6,6'-F), -149.9 ppm (m, 2F, 4,4'-F), -154.3 ppm (m, 2F, 5,5'-F)
  • 9
  • [ 827-08-7 ]
  • [ 13860-13-4 ]
  • 11
  • [ 827-08-7 ]
  • [ 77-78-1 ]
  • [ 16583-13-4 ]
  • 12
  • [ 676-75-5 ]
  • [ 827-08-7 ]
  • (2-Bromo-3,4,5,6-tetrafluoro-phenyl)-dimethyl-arsane [ No CAS ]
  • 13
  • [ 431-47-0 ]
  • [ 827-08-7 ]
  • [ 344552-37-0 ]
  • 14
  • [ 827-08-7 ]
  • [ 1192-40-1 ]
  • 1,2,3,4-Tetrafluoro-5,6-bis-phenylsulfanyl-benzene [ No CAS ]
  • 15
  • [ 827-08-7 ]
  • C18AsF12P [ No CAS ]
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